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1025967-78-5 Usage

Definition

ChEBI: An N-acyl-L-alpha-amino acid obtained by formal condensation of the carboxy group of N-[2-(1-benzofuran-6-carbonyl)]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid with he amino group of 3-(methanesulfonyl)-L-phenylalanine. Used for treatment of keratoconjunctivitis sicca (dry eye syndrome).

1025967-78-5SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name SAR1118

1.2 Other means of identification

Product number -
Other names SAR1118

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:1025967-78-5 SDS

1025967-78-5Synthetic route

lifitegrast dicyclohexylamine salt

lifitegrast dicyclohexylamine salt

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
With phosphoric acid In dichloromethane; water at 50℃; for 0.5h;96%
((S)-benzyl 2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-methylsulfonyl)phenyl)propanoate
1194550-67-8

((S)-benzyl 2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-methylsulfonyl)phenyl)propanoate

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
With formic acid; palladium 10% on activated carbon; triethylamine In tetrahydrofuran; methanol at 20℃; for 4h;95%
With formic acid; palladium 10% on activated carbon; triethylamine In tetrahydrofuran; methanol Reagent/catalyst; Solvent;n/a
With lithium hydroxide monohydrate In water; acetone at -5 - 0℃; for 1h; Reagent/catalyst; Solvent; Temperature;
With hydrogenchloride In water; acetonitrile at 3 - 25℃; for 19.5h; Solvent; Temperature; Reagent/catalyst; Inert atmosphere;3.8 g
2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3 ,4-tetrahydroisoquinoline-6-carboxylic acid

2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3 ,4-tetrahydroisoquinoline-6-carboxylic acid

(S)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoic acid

(S)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoic acid

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Stage #1: 2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3 ,4-tetrahydroisoquinoline-6-carboxylic acid With [2-(1H-indol-3-yl)-ethyl]-methylamine; N-ethyl-N,N-diisopropylamine; HATU In tetrahydrofuran at 40℃; for 2h; Inert atmosphere;
Stage #2: (S)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoic acid In tetrahydrofuran at 20 - 30℃;
92%
Stage #1: 2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3 ,4-tetrahydroisoquinoline-6-carboxylic acid With triethylamine In N,N-dimethyl-formamide at 28℃; for 0.166667h;
Stage #2: With N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 5 - 8℃; for 2h;
Stage #3: (S)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoic acid In N,N-dimethyl-formamide at 8℃; for 1h;
(S)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoic acid

(S)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoic acid

3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl 2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylate

3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl 2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylate

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Stage #1: (S)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoic acid; 3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl 2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylate With N-ethyl-N,N-diisopropylamine In acetonitrile at 40 - 45℃;
Stage #2: With hydrogenchloride In water at 0 - 5℃; for 1h; pH=5;
87%
With N-ethyl-N,N-diisopropylamine In water; acetonitrile at 20 - 45℃; for 4h;
benzofuran-6-carboxylic acid
77095-51-3

benzofuran-6-carboxylic acid

(S)-2-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
851785-70-1

(S)-2-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In tetrahydrofuran at -10 - 20℃; Reagent/catalyst; Solvent; Temperature;83.8%
With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 10 - 20℃; for 1.5h;
C30H26Cl2N2O7S

C30H26Cl2N2O7S

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
With water; lithium hydroxide In methanol at 25 - 30℃; for 3h; Reagent/catalyst; Solvent;80%
C19H12Cl3NO3

C19H12Cl3NO3

(S)-2-amino-3-(3-(methylsulphonyl)phenyl)propanoic acid hydrochloride

(S)-2-amino-3-(3-(methylsulphonyl)phenyl)propanoic acid hydrochloride

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Stage #1: (S)-2-amino-3-(3-(methylsulphonyl)phenyl)propanoic acid hydrochloride With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; Inert atmosphere;
Stage #2: C19H12Cl3NO3 In dichloromethane at 0 - 5℃; Temperature; Inert atmosphere;
77%
(2S)-3-(3-bromophenyl)-2-[(tert-butoxycarbonyl)amino]propanoic acid
82278-73-7

(2S)-3-(3-bromophenyl)-2-[(tert-butoxycarbonyl)amino]propanoic acid

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Multi-step reaction with 7 steps
1: copper(l) iodide; caesium carbonate; L-proline / dimethyl sulfoxide / 9 h / 100 °C
2: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl-formamide / 20 °C
3: hydrogenchloride / 1,4-dioxane; dichloromethane; water / 0 °C
4: triethylamine; HATU / N,N-dimethyl-formamide / 18 h / 20 °C
5: hydrogenchloride / 1,4-dioxane; water / 2 h / 20 °C
6: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 0 °C
7: palladium 10% on activated carbon; formic acid; triethylamine / tetrahydrofuran; methanol / 4 h / 20 °C
View Scheme
Multi-step reaction with 7 steps
1.1: copper(l) iodide; caesium carbonate; L-proline; sodium methansulfinate / dimethyl sulfoxide / 9 h / 95 - 100 °C
2.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap
3.1: hydrogenchloride / dichloromethane; 1,4-dioxane / 0 °C
4.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide / 0.17 h
4.2: 18 h / 20 °C
5.1: hydrogenchloride / 1,4-dioxane / 2 h / 20 °C
6.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
7.1: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
Multi-step reaction with 7 steps
1: copper(l) iodide; caesium carbonate; L-proline; sodium methansulfinate / dimethyl sulfoxide / 9 h / 95 - 100 °C
2: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap
3: hydrogenchloride / dichloromethane; 1,4-dioxane / 0 °C
4: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide
5: hydrogenchloride / water; 1,4-dioxane
6: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
7: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
(S)-2-((tert-butoxycarbonyl)amino)-3-((3-methylsulfonyl)phenyl)propanol
1289646-76-9

(S)-2-((tert-butoxycarbonyl)amino)-3-((3-methylsulfonyl)phenyl)propanol

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl-formamide / 20 °C
2: hydrogenchloride / 1,4-dioxane; dichloromethane; water / 0 °C
3: triethylamine; HATU / N,N-dimethyl-formamide / 18 h / 20 °C
4: hydrogenchloride / 1,4-dioxane; water / 2 h / 20 °C
5: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 0 °C
6: palladium 10% on activated carbon; formic acid; triethylamine / tetrahydrofuran; methanol / 4 h / 20 °C
View Scheme
Multi-step reaction with 6 steps
1.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap
2.1: hydrogenchloride / dichloromethane; 1,4-dioxane / 0 °C
3.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide / 0.17 h
3.2: 18 h / 20 °C
4.1: hydrogenchloride / 1,4-dioxane / 2 h / 20 °C
5.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
6.1: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
Multi-step reaction with 6 steps
1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap
2: hydrogenchloride / dichloromethane; 1,4-dioxane / 0 °C
3: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide
4: hydrogenchloride / water; 1,4-dioxane
5: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
6: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
Multi-step reaction with 6 steps
1.1: O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / dichloromethane / 0.25 h / 25 - 35 °C
1.2: 5 h / 25 - 45 °C
2.1: hydrogenchloride / 1,4-dioxane; dichloromethane / 2 h / 25 - 35 °C
3.1: triethylamine; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate / N,N-dimethyl-formamide / 0.25 h / 25 - 35 °C
3.2: 5 h / 25 - 45 °C
4.1: hydrogenchloride / 1,4-dioxane; dichloromethane / 25 - 35 °C
5.1: triethylamine; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate / N,N-dimethyl-formamide / 0.25 h / 25 - 35 °C
5.2: 5 h / 25 - 45 °C
6.1: lithium hydroxide monohydrate / tetrahydrofuran; water / 25 - 35 °C
View Scheme
(S)-benzyl 2-((tert-butoxycarbonyl)amino)-3-((3-methylsulfonyl)phenyl)propionate
1289646-78-1

(S)-benzyl 2-((tert-butoxycarbonyl)amino)-3-((3-methylsulfonyl)phenyl)propionate

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: hydrogenchloride / 1,4-dioxane; dichloromethane; water / 0 °C
2: triethylamine; HATU / N,N-dimethyl-formamide / 18 h / 20 °C
3: hydrogenchloride / 1,4-dioxane; water / 2 h / 20 °C
4: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 0 °C
5: palladium 10% on activated carbon; formic acid; triethylamine / tetrahydrofuran; methanol / 4 h / 20 °C
View Scheme
Multi-step reaction with 5 steps
1.1: hydrogenchloride / dichloromethane; 1,4-dioxane / 0 °C
2.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide / 0.17 h
2.2: 18 h / 20 °C
3.1: hydrogenchloride / 1,4-dioxane / 2 h / 20 °C
4.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
5.1: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
Multi-step reaction with 5 steps
1: hydrogenchloride / dichloromethane; 1,4-dioxane / 0 °C
2: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide
3: hydrogenchloride / water; 1,4-dioxane
4: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
5: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
(2S)-2-amino-3-(3-(methanesulfonyl)phenyl)propionic acid benzyl ester hydrochloride
1194550-59-8

(2S)-2-amino-3-(3-(methanesulfonyl)phenyl)propionic acid benzyl ester hydrochloride

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: triethylamine; HATU / N,N-dimethyl-formamide / 18 h / 20 °C
2: hydrogenchloride / 1,4-dioxane; water / 2 h / 20 °C
3: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 0 °C
4: palladium 10% on activated carbon; formic acid; triethylamine / tetrahydrofuran; methanol / 4 h / 20 °C
View Scheme
Multi-step reaction with 4 steps
1.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide / 0.17 h
1.2: 18 h / 20 °C
2.1: hydrogenchloride / 1,4-dioxane / 2 h / 20 °C
3.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
4.1: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
Multi-step reaction with 4 steps
1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide
2: hydrogenchloride / water; 1,4-dioxane
3: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
4: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
N-(2-chloroethyl)-3,5-dichlorobenzylamine hydrochloride
14046-52-7

N-(2-chloroethyl)-3,5-dichlorobenzylamine hydrochloride

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Multi-step reaction with 7 steps
1.1: aluminum (III) chloride / 185 °C
2.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 4 h / 20 °C
3.1: n-butyllithium; N,N,N,N,-tetramethylethylenediamine / tetrahydrofuran / -78 - 20 °C
3.2: -78 - 20 °C
4.1: triethylamine; HATU / N,N-dimethyl-formamide / 18 h / 20 °C
5.1: hydrogenchloride / 1,4-dioxane; water / 2 h / 20 °C
6.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 0 °C
7.1: palladium 10% on activated carbon; formic acid; triethylamine / tetrahydrofuran; methanol / 4 h / 20 °C
View Scheme
Multi-step reaction with 7 steps
1.1: aluminum (III) chloride; ammonium chloride / 185 °C
2.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 10 - 25 °C
3.1: n-butyllithium; N,N,N,N,-tetramethylethylenediamine
4.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide / 0.17 h
4.2: 18 h / 20 °C
5.1: hydrogenchloride / 1,4-dioxane / 2 h / 20 °C
6.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
7.1: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
Multi-step reaction with 9 steps
1: aluminum (III) chloride; ammonium chloride / 185 °C
2: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 10 - 25 °C
3: n-butyllithium; N,N,N,N,-tetramethylethylenediamine
4: hydrogenchloride / 1,4-dioxane
5: sodium hydrogencarbonate
6: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide
7: hydrogenchloride / water; 1,4-dioxane
8: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
9: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
C28H23Cl2N
1289646-72-5

C28H23Cl2N

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: n-butyllithium; N,N,N,N,-tetramethylethylenediamine / tetrahydrofuran / -78 - 20 °C
1.2: -78 - 20 °C
2.1: triethylamine; HATU / N,N-dimethyl-formamide / 18 h / 20 °C
3.1: hydrogenchloride / 1,4-dioxane; water / 2 h / 20 °C
4.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 0 °C
5.1: palladium 10% on activated carbon; formic acid; triethylamine / tetrahydrofuran; methanol / 4 h / 20 °C
View Scheme
Multi-step reaction with 5 steps
1.1: n-butyllithium; N,N,N,N,-tetramethylethylenediamine
2.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide / 0.17 h
2.2: 18 h / 20 °C
3.1: hydrogenchloride / 1,4-dioxane / 2 h / 20 °C
4.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
5.1: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
Multi-step reaction with 7 steps
1: n-butyllithium; N,N,N,N,-tetramethylethylenediamine
2: hydrogenchloride / 1,4-dioxane
3: sodium hydrogencarbonate
4: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide
5: hydrogenchloride / water; 1,4-dioxane
6: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
7: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
5,7-dichloro-2-trityl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
1194550-56-5

5,7-dichloro-2-trityl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: triethylamine; HATU / N,N-dimethyl-formamide / 18 h / 20 °C
2: hydrogenchloride / 1,4-dioxane; water / 2 h / 20 °C
3: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 0 °C
4: palladium 10% on activated carbon; formic acid; triethylamine / tetrahydrofuran; methanol / 4 h / 20 °C
View Scheme
Multi-step reaction with 4 steps
1.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide / 0.17 h
1.2: 18 h / 20 °C
2.1: hydrogenchloride / 1,4-dioxane / 2 h / 20 °C
3.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
4.1: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
Multi-step reaction with 6 steps
1: hydrogenchloride / 1,4-dioxane
2: sodium hydrogencarbonate
3: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide
4: hydrogenchloride / water; 1,4-dioxane
5: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
6: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
Multi-step reaction with 3 steps
1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide / 20 h / 28 °C
2: sodium hydroxide / 1,4-dioxane; water / 2 h / 28 °C
3: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide / 1.5 h / 10 - 20 °C
View Scheme
C46H40Cl2N2O5S
1194550-63-4

C46H40Cl2N2O5S

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: hydrogenchloride / 1,4-dioxane; water / 2 h / 20 °C
2: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 0 °C
3: palladium 10% on activated carbon; formic acid; triethylamine / tetrahydrofuran; methanol / 4 h / 20 °C
View Scheme
Multi-step reaction with 3 steps
1: hydrogenchloride / 1,4-dioxane / 2 h / 20 °C
2: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
3: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
Multi-step reaction with 2 steps
1: sodium hydroxide / 1,4-dioxane; water / 2 h / 28 °C
2: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide / 1.5 h / 10 - 20 °C
View Scheme
benzyl (S)-2-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-[3-(methylsulfonyl)phenyl]propanoate hydrochloride
1194550-65-6

benzyl (S)-2-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-[3-(methylsulfonyl)phenyl]propanoate hydrochloride

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 0 °C
2: palladium 10% on activated carbon; formic acid; triethylamine / tetrahydrofuran; methanol / 4 h / 20 °C
View Scheme
3,5-dichlorobenzaldehyde
10203-08-4

3,5-dichlorobenzaldehyde

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Multi-step reaction with 8 steps
1.1: methanol; sodium cyanoborohydride / 20 °C
2.1: aluminum (III) chloride / 185 °C
3.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 4 h / 20 °C
4.1: n-butyllithium; N,N,N,N,-tetramethylethylenediamine / tetrahydrofuran / -78 - 20 °C
4.2: -78 - 20 °C
5.1: triethylamine; HATU / N,N-dimethyl-formamide / 18 h / 20 °C
6.1: hydrogenchloride / 1,4-dioxane; water / 2 h / 20 °C
7.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 0 °C
8.1: palladium 10% on activated carbon; formic acid; triethylamine / tetrahydrofuran; methanol / 4 h / 20 °C
View Scheme
Multi-step reaction with 10 steps
1: sodium cyanoborohydride
2: aluminum (III) chloride; ammonium chloride / 185 °C
3: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 10 - 25 °C
4: n-butyllithium; N,N,N,N,-tetramethylethylenediamine
5: hydrogenchloride / 1,4-dioxane
6: sodium hydrogencarbonate
7: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide
8: hydrogenchloride / water; 1,4-dioxane
9: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
10: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
Multi-step reaction with 11 steps
1.1: ethanol / 2 h / 20 - 78 °C
2.1: sulfuric acid / dichloromethane / 7 h / 120 - 125 °C
2.2: 5 h / 0 - 50 °C / pH 12
3.1: platinum(IV) oxide / methanol / 0.17 h / 20 °C / Inert atmosphere
3.2: 25 h / 20 °C / 6464.52 Torr / Inert atmosphere
3.3: 0 - 40 °C
4.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 10 - 25 °C
5.1: n-butyllithium; N,N,N,N,-tetramethylethylenediamine
6.1: hydrogenchloride / 1,4-dioxane
7.1: sodium hydrogencarbonate
8.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide
9.1: hydrogenchloride / water; 1,4-dioxane
10.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
11.1: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
Multi-step reaction with 8 steps
1.1: sodium cyanoborohydride
2.1: aluminum (III) chloride; ammonium chloride / 185 °C
3.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 10 - 25 °C
4.1: n-butyllithium; N,N,N,N,-tetramethylethylenediamine
5.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide / 0.17 h
5.2: 18 h / 20 °C
6.1: hydrogenchloride / 1,4-dioxane / 2 h / 20 °C
7.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
8.1: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
Multi-step reaction with 9 steps
1.1: ethanol / 2 h / 20 - 78 °C
2.1: sulfuric acid / dichloromethane / 7 h / 120 - 125 °C
2.2: 5 h / 0 - 50 °C / pH 12
3.1: platinum(IV) oxide / methanol / 0.17 h / 20 °C / Inert atmosphere
3.2: 25 h / 20 °C / 6464.52 Torr / Inert atmosphere
3.3: 0 - 40 °C
4.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 10 - 25 °C
5.1: n-butyllithium; N,N,N,N,-tetramethylethylenediamine
6.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide / 0.17 h
6.2: 18 h / 20 °C
7.1: hydrogenchloride / 1,4-dioxane / 2 h / 20 °C
8.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
9.1: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
5,7-dichloro-1,2,3,4-tetrahydroisoquinoline
89315-56-0

5,7-dichloro-1,2,3,4-tetrahydroisoquinoline

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 4 h / 20 °C
2.1: n-butyllithium; N,N,N,N,-tetramethylethylenediamine / tetrahydrofuran / -78 - 20 °C
2.2: -78 - 20 °C
3.1: triethylamine; HATU / N,N-dimethyl-formamide / 18 h / 20 °C
4.1: hydrogenchloride / 1,4-dioxane; water / 2 h / 20 °C
5.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 0 °C
6.1: palladium 10% on activated carbon; formic acid; triethylamine / tetrahydrofuran; methanol / 4 h / 20 °C
View Scheme
Multi-step reaction with 6 steps
1.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 10 - 25 °C
2.1: n-butyllithium; N,N,N,N,-tetramethylethylenediamine
3.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide / 0.17 h
3.2: 18 h / 20 °C
4.1: hydrogenchloride / 1,4-dioxane / 2 h / 20 °C
5.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
6.1: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
Multi-step reaction with 8 steps
1: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 10 - 25 °C
2: n-butyllithium; N,N,N,N,-tetramethylethylenediamine
3: hydrogenchloride / 1,4-dioxane
4: sodium hydrogencarbonate
5: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide
6: hydrogenchloride / water; 1,4-dioxane
7: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
8: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
(S)-2-amino-3-(3-bromophenyl)propanoic acid
82311-69-1

(S)-2-amino-3-(3-bromophenyl)propanoic acid

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Multi-step reaction with 8 steps
1: sodium hydrogencarbonate / 1,4-dioxane; water / 20 °C
2: copper(l) iodide; caesium carbonate; L-proline / dimethyl sulfoxide / 9 h / 100 °C
3: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl-formamide / 20 °C
4: hydrogenchloride / 1,4-dioxane; dichloromethane; water / 0 °C
5: triethylamine; HATU / N,N-dimethyl-formamide / 18 h / 20 °C
6: hydrogenchloride / 1,4-dioxane; water / 2 h / 20 °C
7: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 0 °C
8: palladium 10% on activated carbon; formic acid; triethylamine / tetrahydrofuran; methanol / 4 h / 20 °C
View Scheme
Multi-step reaction with 8 steps
1.1: sodium hydrogencarbonate / water; 1,4-dioxane
2.1: copper(l) iodide; caesium carbonate; L-proline; sodium methansulfinate / dimethyl sulfoxide / 9 h / 95 - 100 °C
3.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap
4.1: hydrogenchloride / dichloromethane; 1,4-dioxane / 0 °C
5.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide / 0.17 h
5.2: 18 h / 20 °C
6.1: hydrogenchloride / 1,4-dioxane / 2 h / 20 °C
7.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
8.1: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
Multi-step reaction with 8 steps
1: sodium hydrogencarbonate / water; 1,4-dioxane
2: copper(l) iodide; caesium carbonate; L-proline; sodium methansulfinate / dimethyl sulfoxide / 9 h / 95 - 100 °C
3: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap
4: hydrogenchloride / dichloromethane; 1,4-dioxane / 0 °C
5: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide
6: hydrogenchloride / water; 1,4-dioxane
7: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
8: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
(3,5-dichloro-benzylidene)-(2,2-diethoxy-ethyl)-amine
1000210-73-0

(3,5-dichloro-benzylidene)-(2,2-diethoxy-ethyl)-amine

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Multi-step reaction with 10 steps
1.1: sulfuric acid / dichloromethane / 7 h / 120 - 125 °C
1.2: 5 h / 0 - 50 °C / pH 12
2.1: platinum(IV) oxide / methanol / 0.17 h / 20 °C / Inert atmosphere
2.2: 25 h / 20 °C / 6464.52 Torr / Inert atmosphere
2.3: 0 - 40 °C
3.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 10 - 25 °C
4.1: n-butyllithium; N,N,N,N,-tetramethylethylenediamine
5.1: hydrogenchloride / 1,4-dioxane
6.1: sodium hydrogencarbonate
7.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide
8.1: hydrogenchloride / water; 1,4-dioxane
9.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
10.1: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
Multi-step reaction with 8 steps
1.1: sulfuric acid / dichloromethane / 7 h / 120 - 125 °C
1.2: 5 h / 0 - 50 °C / pH 12
2.1: platinum(IV) oxide / methanol / 0.17 h / 20 °C / Inert atmosphere
2.2: 25 h / 20 °C / 6464.52 Torr / Inert atmosphere
2.3: 0 - 40 °C
3.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 10 - 25 °C
4.1: n-butyllithium; N,N,N,N,-tetramethylethylenediamine
5.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide / 0.17 h
5.2: 18 h / 20 °C
6.1: hydrogenchloride / 1,4-dioxane / 2 h / 20 °C
7.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
8.1: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
5,7-dichloro isoquinoline
73075-58-8

5,7-dichloro isoquinoline

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Multi-step reaction with 7 steps
1.1: platinum(IV) oxide / methanol / 0.17 h / 20 °C / Inert atmosphere
1.2: 25 h / 20 °C / 6464.52 Torr / Inert atmosphere
1.3: 0 - 40 °C
2.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 10 - 25 °C
3.1: n-butyllithium; N,N,N,N,-tetramethylethylenediamine
4.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide / 0.17 h
4.2: 18 h / 20 °C
5.1: hydrogenchloride / 1,4-dioxane / 2 h / 20 °C
6.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
7.1: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
Multi-step reaction with 9 steps
1.1: platinum(IV) oxide / methanol / 0.17 h / 20 °C / Inert atmosphere
1.2: 25 h / 20 °C / 6464.52 Torr / Inert atmosphere
1.3: 0 - 40 °C
2.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 10 - 25 °C
3.1: n-butyllithium; N,N,N,N,-tetramethylethylenediamine
4.1: hydrogenchloride / 1,4-dioxane
5.1: sodium hydrogencarbonate
6.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide
7.1: hydrogenchloride / water; 1,4-dioxane
8.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
9.1: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
6-hydroxy-1,2,3,4-tetrahydroisoquinoline
14446-24-3

6-hydroxy-1,2,3,4-tetrahydroisoquinoline

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Multi-step reaction with 9 steps
1: N-chloro-succinimide / acetonitrile / 20 °C
2: sodium carbonate / methanol / 20 °C
3: pyridine / dichloromethane / 0.17 h / 0 - 2 °C
4: N-ethyl-N,N-diisopropylamine; 1,3-bis-(diphenylphosphino)propane; palladium diacetate / N,N-dimethyl-formamide / 20 °C / Reflux
5: sodium hydroxide / methanol / Reflux
6: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide
7: hydrogenchloride / water; 1,4-dioxane
8: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
9: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
C15H16Cl2F3NO5S
851784-78-6

C15H16Cl2F3NO5S

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1: N-ethyl-N,N-diisopropylamine; 1,3-bis-(diphenylphosphino)propane; palladium diacetate / N,N-dimethyl-formamide / 20 °C / Reflux
2: sodium hydroxide / methanol / Reflux
3: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide
4: hydrogenchloride / water; 1,4-dioxane
5: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
6: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
2-(tert-butyl) 6-methyl 5,7-dichloro-3,4-dihydroisoquinoline-2,6(1Η)-dicarboxylate
851784-80-0

2-(tert-butyl) 6-methyl 5,7-dichloro-3,4-dihydroisoquinoline-2,6(1Η)-dicarboxylate

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: sodium hydroxide / methanol / Reflux
2: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide
3: hydrogenchloride / water; 1,4-dioxane
4: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
5: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
Multi-step reaction with 3 steps
1: lithium hydroxide; water / methanol / 20 °C
2: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 0 - 20 °C
3: N-ethyl-N,N-diisopropylamine / dichloromethane / 0 - 5 °C
View Scheme
Multi-step reaction with 3 steps
1: lithium hydroxide; water / methanol / 20 °C
2: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 0 - 20 °C
3: N-ethyl-N,N-diisopropylamine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / tetrahydrofuran / -10 - 20 °C
View Scheme
2-(tert-butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
851784-82-2

2-(tert-butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide
2: hydrogenchloride / water; 1,4-dioxane
3: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
4: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
Multi-step reaction with 2 steps
1: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 0 - 20 °C
2: N-ethyl-N,N-diisopropylamine / dichloromethane / 0 - 5 °C
View Scheme
Multi-step reaction with 2 steps
1: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 0 - 20 °C
2: N-ethyl-N,N-diisopropylamine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / tetrahydrofuran / -10 - 20 °C
View Scheme
Multi-step reaction with 4 steps
1.1: sodium carbonate / N,N-dimethyl-formamide / 2 h / 25 - 35 °C
1.2: 2 h / 25 - 35 °C
2.1: triethylamine; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate / tetrahydrofuran / 0.5 h / 25 - 35 °C
2.2: 3 h / 25 - 35 °C
3.1: pyridine; lithium iodide hydrate / 100 - 105 °C
4.1: triethylamine; HATU / N,N-dimethyl-formamide / 0.5 h / 25 - 35 °C
4.2: 2 h / 25 - 35 °C
View Scheme
C9H9Cl2NO*C7H8O3S
1609545-55-2

C9H9Cl2NO*C7H8O3S

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Multi-step reaction with 8 steps
1: sodium carbonate / methanol / 20 °C
2: pyridine / dichloromethane / 0.17 h / 0 - 2 °C
3: N-ethyl-N,N-diisopropylamine; 1,3-bis-(diphenylphosphino)propane; palladium diacetate / N,N-dimethyl-formamide / 20 °C / Reflux
4: sodium hydroxide / methanol / Reflux
5: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide
6: hydrogenchloride / water; 1,4-dioxane
7: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
8: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
tert-butyl 5,7-dichloro-6-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylate
851784-76-4

tert-butyl 5,7-dichloro-6-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylate

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Multi-step reaction with 7 steps
1: pyridine / dichloromethane / 0.17 h / 0 - 2 °C
2: N-ethyl-N,N-diisopropylamine; 1,3-bis-(diphenylphosphino)propane; palladium diacetate / N,N-dimethyl-formamide / 20 °C / Reflux
3: sodium hydroxide / methanol / Reflux
4: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide
5: hydrogenchloride / water; 1,4-dioxane
6: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
7: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
Multi-step reaction with 5 steps
1: pyridine / -20 - 20 °C
2: 1,3-bis-(diphenylphosphino)propane; N-ethyl-N,N-diisopropylamine; palladium diacetate / N,N-dimethyl acetamide / 20 °C
3: lithium hydroxide; water / methanol / 20 °C
4: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 0 - 20 °C
5: N-ethyl-N,N-diisopropylamine / dichloromethane / 0 - 5 °C
View Scheme
Multi-step reaction with 5 steps
1: pyridine / -20 - 20 °C
2: 1,3-bis-(diphenylphosphino)propane; N-ethyl-N,N-diisopropylamine; palladium diacetate / N,N-dimethyl acetamide / 20 °C
3: lithium hydroxide; water / methanol / 20 °C
4: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 0 - 20 °C
5: N-ethyl-N,N-diisopropylamine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / tetrahydrofuran / -10 - 20 °C
View Scheme
benzyl (S)-2-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-[3-(methylsulfonyl)phenyl]propanoate hydrochloride
1194550-65-6

benzyl (S)-2-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-[3-(methylsulfonyl)phenyl]propanoate hydrochloride

benzofuran-6-carboxylic chloride

benzofuran-6-carboxylic chloride

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
2: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
6-hydroxybenzofuran-3-one
6272-26-0

6-hydroxybenzofuran-3-one

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Multi-step reaction with 9 steps
1: triethylamine / acetone
2: sodium tetrahydroborate / methanol / 20 °C
3: hydrogenchloride; water / tetrahydrofuran / 28 °C / Inert atmosphere; Darkness
4: dichloromethane / 72 h
5: 1,3-bis-(diphenylphosphino)propane; palladium diacetate; triethylamine / N,N-dimethyl-formamide / 6 h / 70 °C / 6000.6 Torr / Autoclave
6: lithium hydroxide; water / methanol
7: oxalyl dichloride / N,N-dimethyl-formamide / 5.5 h
8: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
9: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
5,7-dichloro-1,2,3,4-tetrahydroisoquinoline hydrochloride
73075-47-5

5,7-dichloro-1,2,3,4-tetrahydroisoquinoline hydrochloride

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 10 - 25 °C
2.1: n-butyllithium; N,N,N,N,-tetramethylethylenediamine
3.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide / 0.17 h
3.2: 18 h / 20 °C
4.1: hydrogenchloride / 1,4-dioxane / 2 h / 20 °C
5.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
6.1: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
Multi-step reaction with 8 steps
1: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 10 - 25 °C
2: n-butyllithium; N,N,N,N,-tetramethylethylenediamine
3: hydrogenchloride / 1,4-dioxane
4: sodium hydrogencarbonate
5: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide
6: hydrogenchloride / water; 1,4-dioxane
7: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 0 - 5 °C
8: triethylamine; palladium 10% on activated carbon; formic acid / tetrahydrofuran; methanol
View Scheme
(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

N-cyclohexyl-cyclohexanamine
101-83-7

N-cyclohexyl-cyclohexanamine

lifitegrast dicyclohexylamine salt

lifitegrast dicyclohexylamine salt

Conditions
ConditionsYield
In tetrahydrofuran at 20℃; for 24h;70%
(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

1-isobutyric acid chloromethyl ester
84674-32-8

1-isobutyric acid chloromethyl ester

1-(isobutyryloxy)ethyl (2S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoate

1-(isobutyryloxy)ethyl (2S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoate

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 60℃; for 16h; Sealed tube;61%
1-Chloroethyl methyl carbonate
80196-03-8

1-Chloroethyl methyl carbonate

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

1-((methoxycarbonyl)oxy)ethyl (2S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoate

1-((methoxycarbonyl)oxy)ethyl (2S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoate

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20 - 50℃; for 38h;42%
1-chloroethyl acetate
5912-58-3

1-chloroethyl acetate

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

1-acetoxyethyl (2S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoate

1-acetoxyethyl (2S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoate

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 60℃; for 16h; Sealed tube;39%
(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

methyl (2R)-2-(((1-chloroethoxy)carbonyl)oxy)propanoate

methyl (2R)-2-(((1-chloroethoxy)carbonyl)oxy)propanoate

1-(((((R)-1-methoxy-1-oxopropan-2-yl)oxy)carbonyl)oxy)ethyl (2S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoate

1-(((((R)-1-methoxy-1-oxopropan-2-yl)oxy)carbonyl)oxy)ethyl (2S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoate

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 60℃; for 16h; Sealed tube;37%
(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

2-((((1-chloroethoxy)carbonyl)oxy)methyl)propane-1,3-diyl bis(2,2-dimethylpropanoate)

2-((((1-chloroethoxy)carbonyl)oxy)methyl)propane-1,3-diyl bis(2,2-dimethylpropanoate)

2-((8S)-10-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-methyl-8-(3-(methylsulfonyl)benzyl)-3,7,10-trioxo-2,4,6-trioxa-9-azadecyl)propane-1,3-diyl bis(2,2-dimethylpropanoate)

2-((8S)-10-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-methyl-8-(3-(methylsulfonyl)benzyl)-3,7,10-trioxo-2,4,6-trioxa-9-azadecyl)propane-1,3-diyl bis(2,2-dimethylpropanoate)

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 60℃; Sealed tube;36%
propanoic acid,1-chloroethyl ester
58304-44-2

propanoic acid,1-chloroethyl ester

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

C34H32Cl2N2O9S

C34H32Cl2N2O9S

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 60℃; for 18h; Inert atmosphere;35%
(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

2-((((1-chloroethoxy)carbonyl)oxy)methyl)propane-1,3-diyl diacetate

2-((((1-chloroethoxy)carbonyl)oxy)methyl)propane-1,3-diyl diacetate

2-((8S)-10-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-methyl-8-(3-(methylsulfonyl)benzyl)-3,7,10-trioxo-2,4,6-trioxa-9-azadecyl)propane-1,3-diyl diacetate

2-((8S)-10-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-methyl-8-(3-(methylsulfonyl)benzyl)-3,7,10-trioxo-2,4,6-trioxa-9-azadecyl)propane-1,3-diyl diacetate

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 60℃; for 72h;34%
(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

1-(isopropoxycarbonyloxy)ethyl chloride
98298-66-9

1-(isopropoxycarbonyloxy)ethyl chloride

1-((isopropoxycarbonyl)oxy)ethyl (2S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoate

1-((isopropoxycarbonyl)oxy)ethyl (2S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoate

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 55℃; for 2h;24%
(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

1-chloroethyl pivalate
40258-80-8

1-chloroethyl pivalate

1-(((S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoyl)oxy)ethyl pivalate

1-(((S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoyl)oxy)ethyl pivalate

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 40℃; for 72h; Inert atmosphere;22%
(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

1-chloroethyl 5-((R)-1,2-dithiolan-3-yl)pentanoate

1-chloroethyl 5-((R)-1,2-dithiolan-3-yl)pentanoate

1-(((S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoyl)oxy)ethyl 5-((R)-1,2-dithiolan-3-yl)pentanoate

1-(((S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoyl)oxy)ethyl 5-((R)-1,2-dithiolan-3-yl)pentanoate

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 60℃; for 16h;4%
(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid
1025967-78-5

(S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

1-Chloroethyl ethyl carbonate
50893-36-2

1-Chloroethyl ethyl carbonate

1-((ethoxycarbonyl)oxy)ethyl (2S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoate

1-((ethoxycarbonyl)oxy)ethyl (2S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoate

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 40℃; for 20h; Inert atmosphere;3%

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