(S)-Methyl 2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-hydroxypropyl)benzoate

Base Information

• Chemical Name: (S)-Methyl 2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-hydroxypropyl)benzoate
• CAS No.: 181139-72-0
• Molecular Formula: C28H24ClNO3
• Molecular Weight: 457.956
• European Community (EC) Number: 604-294-7,605-917-5
• Nikkaji Number: J2.100.385I,J733.675F
• Mol file: 181139-72-0.mol

Synonyms:142569-69-5;181139-72-0;(S)-Methyl 2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-hydroxypropyl)benzoate;Methyl [E]-2-[3-(S)-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]benzoate;(S,E)-Methyl 2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-hydroxypropyl)benzoate;2-[3-(S)-[3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl]-3-hydroxypropyl]benzoic Acid Methyl Ester;methyl 2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate;METHYL 2-[(S)-3-{(E)-3-[2-(7-CHLORO-2-QUINOLYL)VINYL]PHENYL}-3-HYDROXYPROPYL]BENZOATE;2-[(3S)-3-[3-[(1E)-2-(7-Chloro-2-quinolinyl)-ethenyl]-phenyl]-3-hydroxypropyl]benzoic acid methyl ester;SCHEMBL202013;SCHEMBL202015;BCP10041;AC-602;AKOS015896146;AKOS025310516;AC-8735;methyl (S,E)-2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-hydroxypropyl)benzoate;METHYL1-[E]-2-[3-(S)-[3-[2-(7-CHLORO-2-QUINOLINYL)ETHENYL]PHENYL]-3-HYDROXYPROPY]BENZOATE;CS-0006589;F20720;A812594;A851004;J-521719;(S)-methyl2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-hydroxypropyl)benzoate;(S,e)-methyl 2-(3-(3-(2-(7-chloroquinolin-2-yl)-vinyl)phenyl)-3-hydroxypropyl)benzoate;Methyl (S)-2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-hydroxypropyl)benzoate;methyl 2-((S)-3-(3-((E)-2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-hydroxypropyl)benzoate;methyl 2-[(3s)-[3-[(2e)-(7-chloro quinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate;(alphaS)-alpha-[2-(Methoxycarbonyl)phenethyl]-3-[2-(7-chloro-2-quinolinyl)vinyl]benzenemethanol;2-[(3S)-3-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]-,benzoic acid methyl ester;2-[(S)-3-[3-[(E)-2-(7-Chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoic acid methyl ester;Benzoic acid,2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]-, methylester, (S)-;Methyl 2-[(3S)-3-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl] benzoate

Chemical Property of (S)-Methyl 2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-hydroxypropyl)benzoate

Chemical Property:

• Vapor Pressure: 1.13E-16mmHg at 25°C
• Melting Point: 84 °C(Solv: methanol (67-56-1))
• Refractive Index: 1.668
• Boiling Point: 643.972 °C at 760 mmHg
• PKA: 14.06±0.20(Predicted)
• Flash Point: 343.262 °C
• PSA: 59.42000
• Density: 1.279 g/cm³
• LogP: 6.51140
• Storage Temp.: 2-8°C
• XLogP3: 6.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 457.1444713
• Heavy Atom Count: 33
• Complexity: 655

Purity/Quality:

99% ^*data from raw suppliers

(S,E)-Methyl 2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-hydroxypropyl)benzoate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)O
• Isomeric SMILES: COC(=O)C1=CC=CC=C1CC[C@@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)O

Technology Process of (S)-Methyl 2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-hydroxypropyl)benzoate

There total 13 articles about (S)-Methyl 2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-hydroxypropyl)benzoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 97.0%

methyl 2-(3-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-oxopropyl)benzoate (149968-11-6) → methyl-[(E)]-2-[3(S)-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl] benzoate (181139-72-0)

Guidance literature:

methyl 2-(3-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-oxopropyl)benzoate; With N-ethyl-N,N-diisopropylamine; (-)-diisopinocamphenylborane chloride; In dichloromethane; at -5 - 0 ℃; for 3.75 - 4.75h;

With triethanolamine; In dichloromethane; at 20 - 30 ℃; for 2h;

Reference yield: 75.0%

7-chloro-2-ethenylquinoline (177748-00-4) + (S)-2-[3-(3-bromo-phenyl)-3-hydroxy-propyl]-benzoic acid methyl ester → methyl-[(E)]-2-[3(S)-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl] benzoate (181139-72-0)

Guidance literature:

With triethylamine; palladium diacetate; tris-(o-tolyl)phosphine; In N,N-dimethyl-formamide; at 100 ℃; for 3h;

Reference yield: 10.0%

methyl 2-(3-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-oxopropyl)benzoate (149968-11-6) → C28H24ClNO3 (1075277-71-2) + C28H26ClNO3 + methyl-[(E)]-2-[3(S)-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl] benzoate (181139-72-0)

Guidance literature:

With formic acid; caesium carbonate; In N,N-dimethyl-formamide; at 40 ℃; for 24h; Product distribution / selectivity;

upstream raw materials:

methyl 2-(3-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-oxopropyl)benzoate

7-chloro-2-ethenylquinoline

2-[3-(3-bromophenyl)-3-hydroxypropyl]benzoic acid methyl ester

o-iodo-methyl-benzoic acid

Downstream raw materials:

[R,E]-1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[(prop-1-en-2-yl)phenyl]-propyl]sulfonyl]methyl]cyclopropane acetic acid

C₄₁H₄₄ClNO₄S₂

montelukast

Montelukast sodium

Refernces

• 1、 -. "A graphene palladium-copper catalytic synthesis meng the Ruse special sodium chiral is mellow intermediates (by machine translation)". Paragraph 0007; 0012-0015. . Retrieved 2017/08/30.
• 2、 -. "A process for the preparation of intermediates Menglusitena". Paragraph 0019; 0020. . Retrieved 2017/05/26.