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289686-70-0

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289686-70-0 Usage

Uses

2-?(3,?5-?Bis(trifluoromethyl)?phenyl)?-?2-?methylpropanoic Acid is a reagent used in the synthesis of NK1/NK3 receptor antagonists used in the treatment of depression.

Check Digit Verification of cas no

The CAS Registry Mumber 289686-70-0 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 2,8,9,6,8 and 6 respectively; the second part has 2 digits, 7 and 0 respectively.
Calculate Digit Verification of CAS Registry Number 289686-70:
(8*2)+(7*8)+(6*9)+(5*6)+(4*8)+(3*6)+(2*7)+(1*0)=220
220 % 10 = 0
So 289686-70-0 is a valid CAS Registry Number.
InChI:InChI=1S/C12H10F6O2/c1-10(2,9(19)20)6-3-7(11(13,14)15)5-8(4-6)12(16,17)18/h3-5H,1-2H3,(H,19,20)

289686-70-0SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name 2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoic acid

1.2 Other means of identification

Product number -
Other names -

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:289686-70-0 SDS

289686-70-0Synthetic route

methyl 2-(3,5-bis(trifluoromethyl)phenyl)-2-methylpropanoate
334477-48-4

methyl 2-(3,5-bis(trifluoromethyl)phenyl)-2-methylpropanoate

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

Conditions
ConditionsYield
Stage #1: methyl 2-(3,5-bis(trifluoromethyl)phenyl)-2-methylpropanoate With lithium hydroxide; water In tetrahydrofuran; methanol at 20℃; for 72h;
Stage #2: With hydrogenchloride In water
100%
With lithium hydroxide; water In tetrahydrofuran; methanol at 20℃; for 72h;100%
With water; sodium hydroxide In methanol at 100℃; for 7h; Time; Temperature; Inert atmosphere;90%
carbon monoxide
201230-82-2

carbon monoxide

α,α-dimethyl-3,5-bis(trifluoromethyl)benzenemethanol
67570-38-1

α,α-dimethyl-3,5-bis(trifluoromethyl)benzenemethanol

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

Conditions
ConditionsYield
With trifluorormethanesulfonic acid In dichloromethane; water at 20℃; under 22501.8 Torr; for 2h;97%
3,5-bistrifluoromethylphenyl acetic acid
85068-33-3

3,5-bistrifluoromethylphenyl acetic acid

methyl iodide
74-88-4

methyl iodide

A

2-methyl-2-(4-methyl-3,5-bis-trifluoromethyl-phenyl)-propionic acid

2-methyl-2-(4-methyl-3,5-bis-trifluoromethyl-phenyl)-propionic acid

B

(RS)-α-Methyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-73-3

(RS)-α-Methyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

C

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

Conditions
ConditionsYield
Stage #1: 3,5-bistrifluoromethylphenyl acetic acid With n-butyllithium
Stage #2: methyl iodide
A n/a
B n/a
C 91%
2-(3,5-bis-trifluoromethylphenyl)-2-methyl propionitrile

2-(3,5-bis-trifluoromethylphenyl)-2-methyl propionitrile

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

Conditions
ConditionsYield
With sulfuric acid In water for 4h; Time; Reflux;87%
With potassium hydroxide In 5,5-dimethyl-1,3-cyclohexadiene; ethylene glycol at 135℃; for 12h; Autoclave; Large scale;80%
Stage #1: 2-(3,5-bis-trifluoromethylphenyl)-2-methyl propionitrile With sodium hydroxide at 145℃; for 12h; Sealed tube; Large scale;
Stage #2: With hydrogenchloride In water at 20℃; pH=1; Large scale;
2.43 kg
2-bromo-2-methylpropionic acid
2052-01-9

2-bromo-2-methylpropionic acid

3,5-bis-trifluromethylphenylboronic acid
73852-19-4

3,5-bis-trifluromethylphenylboronic acid

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

Conditions
ConditionsYield
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate In 1,4-dioxane; water at 60℃; for 3h; Reagent/catalyst; Inert atmosphere;85%
3,5-bistrifluoromethylphenyl acetic acid
85068-33-3

3,5-bistrifluoromethylphenyl acetic acid

methyl iodide
74-88-4

methyl iodide

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

Conditions
ConditionsYield
With n-butyllithium In tetrahydrofuran; hexane at -50 - 20℃; for 5h; Inert atmosphere; Large scale;77%
2-(3,5-bistrifluoromethylphenyl)propanenitrile

2-(3,5-bistrifluoromethylphenyl)propanenitrile

ethylene glycol
107-21-1

ethylene glycol

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

Conditions
ConditionsYield
With potassium hydroxide at 135℃; for 20h; Reagent/catalyst; Temperature; Reflux;73%
carbon monoxide
201230-82-2

carbon monoxide

α,α-dimethyl-3,5-bis(trifluoromethyl)benzenemethanol
67570-38-1

α,α-dimethyl-3,5-bis(trifluoromethyl)benzenemethanol

A

C22H16F12

C22H16F12

B

4-methyl-2,4-di[3,5-bis(trifluoromethyl)phenyl]pent-1-ene

4-methyl-2,4-di[3,5-bis(trifluoromethyl)phenyl]pent-1-ene

C

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

Conditions
ConditionsYield
With trifluorormethanesulfonic acid at 0℃;A n/a
B n/a
C 56%
3,6-bis(trifluoromethyl)bromobenzene
328-70-1

3,6-bis(trifluoromethyl)bromobenzene

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: magnesium / diethyl ether / 1 h / 30 °C
1.2: diethyl ether / 0.75 h / 16 - 22 °C
2.1: 97 percent / CF3SO3H / CH2Cl2; H2O / 2 h / 20 °C / 22501.8 Torr
View Scheme
Multi-step reaction with 3 steps
1.1: sodium hydride / N,N-dimethyl-formamide / 1 h / 0 °C
1.2: 10 h / 90 °C
2.1: sodium hydroxide / methanol / 5 h / Reflux
3.1: sodium hydride / N,N-dimethyl-formamide / 1 h / -5 °C
3.2: 10 h / 50 °C
View Scheme
Multi-step reaction with 2 steps
1: bis(η3-allyl-μ-chloropalladium(II)); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; 1,3,5-trimethyl-benzene / 20 h / 140 °C / Schlenk technique; Inert atmosphere; Reflux
2: potassium hydroxide / 20 h / 135 °C / Reflux
View Scheme
3,5-(bistrifluoromethyl)chlorobenzene
328-72-3

3,5-(bistrifluoromethyl)chlorobenzene

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: bis(η3-allyl-μ-chloropalladium(II)); dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane / 1,3,5-trimethyl-benzene / 20.25 h / 0 - 145 °C / Inert atmosphere; Large scale
2.1: sodium hydride / mineral oil; 1,4-dioxane / 10.25 h / 15 - 45 °C / Inert atmosphere; Large scale
3.1: sodium hydroxide / 12 h / 145 °C / Sealed tube; Large scale
3.2: 20 °C / pH 1 / Large scale
View Scheme
dimethyl sulfate
77-78-1

dimethyl sulfate

3,5-bistrifluoromethylphenyl acetic acid
85068-33-3

3,5-bistrifluoromethylphenyl acetic acid

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

Conditions
ConditionsYield
Stage #1: 3,5-bistrifluoromethylphenyl acetic acid With sodium hydride In N,N-dimethyl-formamide at -5℃; for 1h;
Stage #2: dimethyl sulfate In N,N-dimethyl-formamide at 50℃; for 10h;
325.1 g
2-(3,5-bistrifluoromethylphenyl)propanenitrile

2-(3,5-bistrifluoromethylphenyl)propanenitrile

glycerol
56-81-5

glycerol

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

Conditions
ConditionsYield
With barium(II) hydroxide Reagent/catalyst; Concentration;
α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

2-(3,5-bis-trifluoromethyl-phenyl)-2-methyl-propionyl chloride
289686-69-7

2-(3,5-bis-trifluoromethyl-phenyl)-2-methyl-propionyl chloride

Conditions
ConditionsYield
With oxalyl dichloride In dichloromethane; N,N-dimethyl-formamide; toluene for 4.5h;100%
With oxalyl dichloride In dichloromethane; N,N-dimethyl-formamide at 0 - 20℃; for 17h;
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 24h;
oxalyl dichloride
79-37-8

oxalyl dichloride

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

2-(3,5-bis-trifluoromethyl-phenyl)-2-methyl-propionyl chloride
289686-69-7

2-(3,5-bis-trifluoromethyl-phenyl)-2-methyl-propionyl chloride

Conditions
ConditionsYield
In dichloromethane; N,N-dimethyl-formamide for 4.5h;100%
In dichloromethane; N,N-dimethyl-formamide; toluene
4-(3,5-dichlorophenoxy)-2-(piperazin-1-yl)pyrimidine

4-(3,5-dichlorophenoxy)-2-(piperazin-1-yl)pyrimidine

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

2-(3,5-bis(trifluoromethyl)phenyl)-1-(4-(4-(3,5-dichlorophenoxy)pyrimidin-2-yl)piperazin-1-yl)-2-methylpropan-1-one

2-(3,5-bis(trifluoromethyl)phenyl)-1-(4-(4-(3,5-dichlorophenoxy)pyrimidin-2-yl)piperazin-1-yl)-2-methylpropan-1-one

Conditions
ConditionsYield
With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 10h;83%
C18H21ClN2O2

C18H21ClN2O2

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

2-(3,5-bis(trifluoromethyl)phenyl)-N-(6-chloro-4-(o-tolyl)pyridin-3-yl)-N,2-dimethylpropanamide
401891-55-2

2-(3,5-bis(trifluoromethyl)phenyl)-N-(6-chloro-4-(o-tolyl)pyridin-3-yl)-N,2-dimethylpropanamide

Conditions
ConditionsYield
Stage #1: C18H21ClN2O2 With trifluoroacetic acid In dichloromethane at 20℃; for 2h;
Stage #2: α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine In N,N-dimethyl-formamide at 100℃; for 4h;
75%
2-Amino-5-chlorobenzophenone
719-59-5

2-Amino-5-chlorobenzophenone

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

N-(2-benzoyl-4-chloro-phenyl)-2-(3,5-bis-trifluoromethyl-phenyl)-isobutyramide
289686-54-0

N-(2-benzoyl-4-chloro-phenyl)-2-(3,5-bis-trifluoromethyl-phenyl)-isobutyramide

Conditions
ConditionsYield
Stage #1: 5-chloro-2-aminobenzophenone; α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid In 1,2-dichloro-ethane at 80℃; for 1h;
Stage #2: With dicyclohexyl-carbodiimide In 1,2-dichloro-ethane at 80℃;
58%
α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

α,α-dimethyl-3,5-bis(trifluoromethyl)benzenemethanamine hydrochloride
374822-30-7

α,α-dimethyl-3,5-bis(trifluoromethyl)benzenemethanamine hydrochloride

Conditions
ConditionsYield
Stage #1: α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid With diphenyl phosphoryl azide; triethylamine In toluene at 90℃; for 18h;
Stage #2: With hydrogenchloride; water for 18h; Heating / reflux;
Stage #3: With hydrogenchloride In diethyl ether
20%
4-amino-4-phenylcyclohexan-1-one
95261-39-5

4-amino-4-phenylcyclohexan-1-one

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

α,α-dimethyl-N-[4-oxo-1-phenylcyclohexyl]-3,5-bis(trifluoromethyl)benzeneacetamide
374791-63-6

α,α-dimethyl-N-[4-oxo-1-phenylcyclohexyl]-3,5-bis(trifluoromethyl)benzeneacetamide

Conditions
ConditionsYield
With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine In N,N-dimethyl-formamide at 20℃;
α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

α,α-dimethyl-3,5-bis(trifluoromethyl)benzenemethanamine
488098-44-8

α,α-dimethyl-3,5-bis(trifluoromethyl)benzenemethanamine

Conditions
ConditionsYield
Stage #1: α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid With diphenyl phosphoryl azide; triethylamine In toluene at 90℃;
Stage #2: With hydrogenchloride In diethyl ether at 20℃;
α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

C12H11F6NO

C12H11F6NO

Conditions
ConditionsYield
With ammonium chloride; benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; 4-methyl-morpholine
C17H25N3O3

C17H25N3O3

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

C29H31F6N3O3

C29H31F6N3O3

Conditions
ConditionsYield
Stage #1: C17H25N3O3; α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid With dmap; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide In toluene at 110℃;
Stage #2: In toluene at 110℃; Further stages.;
C17H24FN3O3

C17H24FN3O3

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

C29H30F7N3O3

C29H30F7N3O3

Conditions
ConditionsYield
Stage #1: C17H24FN3O3; α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid With dmap; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide
Stage #2: In toluene at 110℃; Further stages.;
α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

2-(3,5-bis-trifluoromethyl-phenyl)-N-methyl-N-(6-morpholin-4-yl-4-o-tolyl-pyridin-3-yl)-isobutyramide
290296-68-3

2-(3,5-bis-trifluoromethyl-phenyl)-N-methyl-N-(6-morpholin-4-yl-4-o-tolyl-pyridin-3-yl)-isobutyramide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: (COCl)2 / CH2Cl2; dimethylformamide / 17 h / 0 - 20 °C
2: 17.3 g / i-Pr2NEt / CH2Cl2 / 3 h / 0 °C
View Scheme
α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

netupitant
290297-26-6

netupitant

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: (COCl)2 / CH2Cl2; dimethylformamide / 17 h / 0 - 20 °C
2: 13.5 g / i-Pr2NEt / CH2Cl2 / 3 h / 0 °C
View Scheme
Multi-step reaction with 2 steps
1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 4.5 h
2: N-ethyl-N,N-diisopropylamine / dichloromethane / 3 h / 35 - 40 °C
View Scheme
Multi-step reaction with 2 steps
1: N,N-dimethyl-formamide; dichloromethane / 4.5 h
2: N-ethyl-N,N-diisopropylamine / dichloromethane / 3 h / 35 - 40 °C / Cooling with ice
View Scheme
Multi-step reaction with 2 steps
1: oxalyl dichloride / dichloromethane; N,N-dimethyl-formamide; toluene / 4.5 h
2: sodium hydrogencarbonate; N-ethyl-N,N-diisopropylamine / dichloromethane / 3 h / 35 - 40 °C / Cooling with ice
View Scheme
α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

4-oxo-1-phenyl-cyclohexanecarboxylic acid [1-(3,5-bis-trifluoromethyl-phenyl)-1-methyl-ethyl]-amide

4-oxo-1-phenyl-cyclohexanecarboxylic acid [1-(3,5-bis-trifluoromethyl-phenyl)-1-methyl-ethyl]-amide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: (PhO)2PON3; Et3N / toluene / 90 °C
1.2: HCl / diethyl ether / 20 °C
2.1: Et3N; EDC; HOBt / dimethylformamide / 20 °C
View Scheme
α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

2-(3,5-bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexyl}-isobutyramide

2-(3,5-bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexyl}-isobutyramide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: Et3N; EDC; HOBt / dimethylformamide / 20 °C
View Scheme
α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

2-(3,5-bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexyl}-isobutyramide

2-(3,5-bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexyl}-isobutyramide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: Et3N; EDC; HOBt / dimethylformamide / 20 °C
View Scheme
α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

4-[4-(4-fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexanecarboxylic acid [1-(3,5-bis-trifluoromethyl-phenyl)-1-methyl-ethyl]-amide

4-[4-(4-fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexanecarboxylic acid [1-(3,5-bis-trifluoromethyl-phenyl)-1-methyl-ethyl]-amide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: (PhO)2PON3; Et3N / toluene / 90 °C
1.2: HCl / diethyl ether / 20 °C
2.1: Et3N; EDC; HOBt / dimethylformamide / 20 °C
View Scheme
α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

4-[4-(4-fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexanecarboxylic acid [1-(3,5-bis-trifluoromethyl-phenyl)-1-methyl-ethyl]-amide

4-[4-(4-fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexanecarboxylic acid [1-(3,5-bis-trifluoromethyl-phenyl)-1-methyl-ethyl]-amide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: (PhO)2PON3; Et3N / toluene / 90 °C
1.2: HCl / diethyl ether / 20 °C
2.1: Et3N; EDC; HOBt / dimethylformamide / 20 °C
View Scheme
5-(2-methylphenyl)-2-morpholin-4-ylquinolin-6-amine
889650-17-3

5-(2-methylphenyl)-2-morpholin-4-ylquinolin-6-amine

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[5-(2-methylphenyl)-2-morpholin-4-ylquinolin-6-yl]propanamide

2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[5-(2-methylphenyl)-2-morpholin-4-ylquinolin-6-yl]propanamide

Conditions
ConditionsYield
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 24h;
α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid
289686-70-0

α,α-Dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

2-(3,5-bis(trifluoromethyl)phenyl)-N-(6-chloro-4-(o-tolyl)pyridin-3-yl)-N,2-dimethylpropanamide
401891-55-2

2-(3,5-bis(trifluoromethyl)phenyl)-N-(6-chloro-4-(o-tolyl)pyridin-3-yl)-N,2-dimethylpropanamide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 4.5 h
2: dmap / toluene / 23 h / 120 °C / Inert atmosphere
View Scheme
Multi-step reaction with 2 steps
1.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 1 h / 20 °C
2.1: potassium hexamethylsilazane / tetrahydrofuran; toluene / 0.5 h / 20 °C / Inert atmosphere; Cooling with ice
2.2: 1 h / 20 °C / Inert atmosphere; Cooling with ice
View Scheme
Multi-step reaction with 2 steps
1: N,N-dimethyl-formamide; dichloromethane / 4.5 h
2: dmap / toluene / 23 h / 120 °C / Inert atmosphere
View Scheme
Multi-step reaction with 2 steps
1: oxalyl dichloride / dichloromethane; N,N-dimethyl-formamide; toluene / 4.5 h
2: dmap / toluene / 23 h / 120 °C / Inert atmosphere
View Scheme

289686-70-0Relevant articles and documents

A 2 - (3, 5 - double - trifluoromethyl - phenyl) -2 - methyl - propionic acid preparation method

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Paragraph 0092-0096, (2019/07/08)

The invention provides a 2 - (3, 5 - double - trifluoromethyl - phenyl) - 2 - methyl - propionic acid preparation method. In particular, the use of 3, 5 - trifluoro - methyl-bromobenzene as raw materials, through Grignard - sediment reaction, Suzuki coupling reaction, to obtain 2 - (3, 5 - double - trifluoromethyl - phenyl) - 2 - methyl - propionic acid. The method of short synthetic route, raw materials are easy and the cost is low, mild reaction conditions, easy purification of products, and have high yield, is suitable for industrial mass production.

Preparation method of synthetic 2-(3,5-bis(trifluoromethyl)phenyl)-2-methyl propioric acid

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Paragraph 0039; 0041; 0051; 0053; 0055; 0065; 0069; 0079, (2018/04/03)

The invention discloses a preparation method of synthetic 2-(3,5-bis(trifluoromethyl)phenyl)-2-methyl propioric acid. S1: 3,5-bis(trifluoromethyl)bromobenzene is dissolved in an organic solvent, the solution is added dropwisely into isopropylmagnesium chloride, and a Grignard reagent is obtained; mafosfamide is dissolved in an organic solvent, the solution is added dropwisely into the Grignard reagent, in order to obtain 2-(3,5-bis(trifluoromethyl)phenyl)-2-methyl propyl-1-ketone; S2: 2-(3,5-bis(trifluoromethyl)phenyl)-2-methyl propyl-1-ketone obtained in the step S1 is dissolved in an organicsolvent, and 2-(3,5-bis(trifluoromethyl)phenyl)-2-bromo-methyl propyl-1-ketone is obtained; S3: 2-(3,5-bis(trifluoromethyl)phenyl)-2-bromo-2-methyl propyl-1-ketone obtained in the step S2 is dissolved in an organic solvent, zinc bromide is added, in order to obtain 2-(3,5-bis(trifluoromethyl)phenyl)-2-methyl methacrylate; S4: 2-(3,5-bis(trifluoromethyl)phenyl)-2-methyl methacrylate obtained in the step S3 is dissolved in an organic solvent, the solution is added into an aqueous solution of alkali, and 2-(3,5-bis(trifluoromethyl)phenyl)-2-methyl propioric acid is obtained.

Method for synthetizing Netupitant midbody impurity 2-(3,5-Bis-trifluoromethyl-phenyl) propionic acid

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Paragraph 0036; 0033; 0034; 0037, (2016/11/28)

The invention discloses a method for synthetizing a Netupitant midbody impurity 2-(3,5-bis-trifluoromethyl-phenyl) propionic acid, comprising the following steps: dissolving 2-cyano propionate and 3,5-bis-trifluoromethyl halogeno benzene into a first solvent, and performing a decarboxylation cyanomethylation reaction under the effects of a palladium catalyst and phosphorus ligands to obtain 2-(3,5-bis-trifluoromethyl-phenyl) propionitrile; adding the 2-(3,5-bis-trifluoromethyl-phenyl) propionitrile and alkali into a second solvent to generate 2-(3,5-bis-trifluoromethyl-phenyl) propionate, and then acidizing to obtain the 2-(3,5-bis-trifluoromethyl-phenyl) propionic acid. According to the method for synthetizing the Netupitant midbody impurity 2-(3,5-bis-trifluoromethyl-phenyl) propionic acid, the raw materials are cheap and easy to get, the operation is simple, the synthesis is easy, a side reaction cannot occur, and higher yield is achieved.

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