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2-(2-(3-(2-(7-Chloro-2-quinolinyl)-ethenylphenyl)-3-hydroxypropyl)phenyl)-2-propanol
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Name

2-(2-(3-(2-(7-Chloro-2-quinolinyl)-ethenylphenyl)-3-hydroxypropyl)phenyl)-2-propanol

 EINECS 604-295-2
CAS No. 142569-70-8 Density 1.244 g/cm3
PSA 53.35000 LogP 6.95220
Solubility N/A Melting Point N/A
Formula C29H28ClNO2 Boiling Point 636.8 °C at 760mmHg
Molecular Weight 458 Flash Point 338.9 °C
Transport Information N/A Appearance pale-yellow foam
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 142569-70-8 (2-(2-(3-(2-(7-Chloro-2-quinolinyl)-ethenylphenyl)-3-hydroxypropyl)phenyl)-2-propanol) Hazard Symbols N/A
Synonyms

Benzenepropanol,a-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)-,(S)-;2-(2-(3-(2-(7-Chloro-2-quinolinyl)-ethenylphenyl)-3-hydroxypropyl)phenyl)-2-propanol;

Article Data 4

2-(2-(3-(2-(7-Chloro-2-quinolinyl)-ethenylphenyl)-3-hydroxypropyl)phenyl)-2-propanol Synthetic route

142569-70-8

(S)-1-{3-[2-(7-chloroquinolin-2-yl)ethylene]-phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]-propan-1-ol

2524-64-3

chlorophosphoric acid diphenyl ester

2-(2-(3-(S)-(3-(2-(7-chloro-2-quinolinyl)-ethenyl)phenyl)-3-diphenylphosphatoxypropyl)phenyl)-2-propanol

Conditions
ConditionsYield
With dmap; triethylamine In hexane; dichloromethane; ethyl acetate; toluene97.8%
142569-70-8

(S)-1-{3-[2-(7-chloroquinolin-2-yl)ethylene]-phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]-propan-1-ol

103137-47-9

phosphoric acid diphenyl ester chloride

2-(2-(3-(S)-(3-(2-(7-chloro-2-quinolinyl)-ethenyl)phenyl)-3-diphenylphosphatoxypropyl)phenyl)-2-propanol

Conditions
ConditionsYield
With dmap In toluene at 20℃; Reagent/catalyst; Solvent;92.6%
142569-70-8

(S)-1-{3-[2-(7-chloroquinolin-2-yl)ethylene]-phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]-propan-1-ol

124-63-0

methanesulfonyl chloride

169954-93-2

2-(2-(3(S)-(3-(2-(7-chloroquinolin-2-yl)ethyl)phenyl)-3-(methanesulfonyl-1-oxy)methylethyl)phenyl)-2-propanol

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In toluene; acetonitrile at -35 - -25℃; for 6.5h;81%
With N-ethyl-N,N-diisopropylamine In toluene; acetonitrile at -35 - -25℃; for 6.5h;78.1%
With N-ethyl-N,N-diisopropylamine In toluene; acetonitrile at -35 - -25℃; for 6.5h;78.1%
142569-70-8

(S)-1-{3-[2-(7-chloroquinolin-2-yl)ethylene]-phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]-propan-1-ol

124-63-0

methanesulfonyl chloride

2-(2-(3(S)-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-methanesulfonyl-oxypropyl)phenyl)-2-propanol

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In toluene; acetonitrile at -15 - 60℃; for 10.25h;
142569-70-8

(S)-1-{3-[2-(7-chloroquinolin-2-yl)ethylene]-phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]-propan-1-ol

158966-92-8

montelukast

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: N-ethyl-N,N-diisopropylamine / toluene; acetonitrile / 6.5 h / -35 - -25 °C
2.1: potassium tert-butylate; 3-ethyl-1-methyl-1H-imidazol-3-ium bromide / dimethyl sulfoxide / 0.5 h / 20 °C
2.2: 0.5 h
3.1: sodium hydroxide; water / tetrahydrofuran; methanol / 10 - 20 °C
View Scheme
Multi-step reaction with 2 steps
1.1: dmap; triethylamine / dichloromethane; ethyl acetate; toluene; hexane
2.1: 3-ethyl-1-methyl-1H-imidazol-3-ium bromide / dimethyl sulfoxide / 0.08 h / 10 °C
2.2: 0.17 h / 10 °C
2.3: 1 h / 15 - 17 °C
View Scheme
Multi-step reaction with 3 steps
1.1: dmap; triethylamine / dichloromethane; ethyl acetate; toluene; hexane
2.1: potassium tert-butylate; 1-butyl-1-methylpyrrolidinium hexafluorophosphate / dimethyl sulfoxide / 0.5 h / 20 °C
2.2: 0.5 h
3.1: sodium hydroxide; water / tetrahydrofuran; methanol / 10 - 20 °C
View Scheme
Multi-step reaction with 2 steps
1.1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 1 h / -25 °C / Inert atmosphere
2.1: sodium hexamethyldisilazane / tetrahydrofuran / 1 h / -15 °C / Inert atmosphere
2.2: 7 h / -15 °C / Inert atmosphere
View Scheme
Multi-step reaction with 2 steps
1.1: N-ethyl-N,N-diisopropylamine / toluene; acetonitrile / 3 h / -35 - 50 °C / Inert atmosphere
2.1: sodium methylate / N,N-dimethyl-formamide; methanol / 1 h / -5 - 0 °C
2.2: -5 - 0 °C
View Scheme
142569-70-8

(S)-1-{3-[2-(7-chloroquinolin-2-yl)ethylene]-phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]-propan-1-ol

855473-51-7

1-(((1(R)-(3-(2(E)-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid methyl ester

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: N-ethyl-N,N-diisopropylamine / toluene; acetonitrile / 6.5 h / -35 - -25 °C
2.1: potassium tert-butylate; 3-ethyl-1-methyl-1H-imidazol-3-ium bromide / dimethyl sulfoxide / 0.5 h / 20 °C
2.2: 0.5 h
View Scheme
Multi-step reaction with 2 steps
1.1: dmap; triethylamine / dichloromethane; ethyl acetate; toluene; hexane
2.1: potassium tert-butylate; 1-butyl-1-methylpyrrolidinium hexafluorophosphate / dimethyl sulfoxide / 0.5 h / 20 °C
2.2: 0.5 h
View Scheme
142569-70-8

(S)-1-{3-[2-(7-chloroquinolin-2-yl)ethylene]-phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]-propan-1-ol

169954-94-3

dicyclohexylamine 1-(((1-(R)-(3-(2-(7-chloro-2-quinolidyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methyl-ethyl)phenyl)propyl)thio)methyl)cyclopropanyl acetate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: N-ethyl-N,N-diisopropylamine / toluene; acetonitrile / 6.5 h / -35 - -25 °C
2.1: n-butyllithium / hexane; tetrahydrofuran / 0.5 h / -15 °C
2.2: 9 h / -5 °C
2.3: 2 h
View Scheme
142569-70-8

(S)-1-{3-[2-(7-chloroquinolin-2-yl)ethylene]-phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]-propan-1-ol

151767-02-1

Montelukast sodium

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 1 h / -25 °C / Inert atmosphere
2.1: sodium hexamethyldisilazane / tetrahydrofuran / 1 h / -15 °C / Inert atmosphere
2.2: 7 h / -15 °C / Inert atmosphere
3.1: toluene / 20 - 80 °C
4.1: acetic acid / toluene; water / 0.33 h / 20 °C / pH 4 - 5
4.2: 0.5 h / 20 °C
View Scheme
Multi-step reaction with 4 steps
1.1: N-ethyl-N,N-diisopropylamine / toluene; acetonitrile / 3 h / -35 - 50 °C / Inert atmosphere
2.1: sodium methylate / N,N-dimethyl-formamide; methanol / 1 h / -5 - 0 °C
2.2: -5 - 0 °C
3.1: ethyl acetate / 35 - 55 °C
4.1: sodium 2-ethylhexanoic acid / toluene / 30 - 35 °C / Inert atmosphere
View Scheme
Multi-step reaction with 3 steps
1: dmap / toluene / 20 °C
2: sodium hydride / tetrahydrofuran / 0 - 20 °C
3: sodium hydroxide / methanol / 0.5 h / 20 °C / Inert atmosphere
View Scheme
142569-70-8

(S)-1-{3-[2-(7-chloroquinolin-2-yl)ethylene]-phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]-propan-1-ol

[R-(E)]-1-[[[[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic acid 4-tert-butylcyclohexylamine salt

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 1 h / -25 °C / Inert atmosphere
2.1: sodium hexamethyldisilazane / tetrahydrofuran / 1 h / -15 °C / Inert atmosphere
2.2: 7 h / -15 °C / Inert atmosphere
3.1: toluene / 20 - 80 °C
View Scheme
142569-70-8

(S)-1-{3-[2-(7-chloroquinolin-2-yl)ethylene]-phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]-propan-1-ol

montelukast benzhydrylamine salt

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: N-ethyl-N,N-diisopropylamine / toluene; acetonitrile / 3 h / -35 - 50 °C / Inert atmosphere
2.1: sodium methylate / N,N-dimethyl-formamide; methanol / 1 h / -5 - 0 °C
2.2: -5 - 0 °C
3.1: ethyl acetate / 35 - 55 °C
View Scheme

2-(2-(3-(2-(7-Chloro-2-quinolinyl)-ethenylphenyl)-3-hydroxypropyl)phenyl)-2-propanol Specification

The systematic name of 2-(2-(3-(2-(7-Chloro-2-quinolinyl)-ethenylphenyl)-3-hydroxypropyl)phenyl)-2-propanol is (1S)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol. With the CAS registry number 142569-70-8, it is also named as benzenepropanol, alpha-[3-[(E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)-, (alphaS)-. The product's categories are benzene derivates, intermediate of montelukast, aromatics, chiral reagents, intermediates & fine chemicals and pharmaceuticals. It is pale-yellow foam which is used as intermediates of Montelukast. And this product is toxic if swallowed.

The other characteristics of 2-(2-(3-(2-(7-Chloro-2-quinolinyl)-ethenylphenyl)-3-hydroxypropyl)phenyl)-2-propanol can be summarized as: 
(1)ACD/LogP:  4.792; (2)# of Rule of 5 Violations:  0; (3)ACD/LogD (pH 5.5):  4.79; (4)ACD/LogD (pH 7.4):  4.79; (5)ACD/BCF (pH 5.5):  2579.92; (6)ACD/BCF (pH 7.4):  2581.25; (7)ACD/KOC (pH 5.5):  9628.52; (8)ACD/KOC (pH 7.4):  9633.46; (9)#H bond acceptors:  3; (10)#H bond donors:  2; (11)#Freely Rotating Bonds:  9; (12)Index of Refraction:  1.686; (13)Molar Refractivity:  139.972 cm3; (14)Molar Volume:  367.898 cm3; (15)Surface Tension:  55.6230010986328 dyne/cm; (16)Density:  1.245 g/cm3; (17)Flash Point:  338.932 °C; (18)Enthalpy of Vaporization:  98.88 kJ/mol; (19)Boiling Point:  636.813 °C at 760 mmHg; (20)Vapour Pressure:  0 mmHg at 25°C.

People can use the following data to convert to the molecule structure. 
(1)SMILES:Clc1cc2nc(ccc2cc1)\C=C\c3cccc(c3)[C@@H](O)CCc4ccccc4C(O)(C)C;
(2)Std. InChI:InChI=1S/C29H28ClNO2/c1-29(2,33)26-9-4-3-7-21(26)13-17-28(32)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)31-25/h3-12,14-16,18-19,28,32-33H,13,17H2,1-2H3/b15-10+/t28-/m0/s1;
(3)Std. InChIKey:ZSHIDKYITZZTLA-FCPABOFRSA-N.

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