Montelukast methyl ester

Base Information

• Chemical Name: Montelukast methyl ester
• CAS No.: 855473-51-7
• Molecular Formula: C36H38ClNO3S
• Molecular Weight: 600.222
• DSSTox Substance ID: DTXSID701100721
• Mol file: 855473-51-7.mol

Synonyms:Montelukast methyl ester;855473-51-7;methyl 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;SCHEMBL1132515;SCHEMBL1133068;DTXSID701100721;(R,E)-Methyl 2-(1-(((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)thio)methyl)cyclopropyl)acetate;(R,E)-Methyl2-(1-(((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)thio)methyl)cyclopropyl)acetate;Methyl 1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetate;Montelukast Methyl Ester;1-[[[(1R)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-cyclopropaneacetic acid methyl ester

Chemical Property of Montelukast methyl ester

Chemical Property:

• PSA: 84.72000
• LogP: 9.03640
• Storage Temp.: Amber Vial, -20°C Freezer
• Solubility.: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
• XLogP3: 8.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 13
• Exact Mass: 599.2260929
• Heavy Atom Count: 42
• Complexity: 906

Purity/Quality:

>95% ^*data from raw suppliers

MontelukastMethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)OC)O
• Isomeric SMILES: CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)OC)O
• Uses: Montelukast Methyl Ester is an impurity of the antiasthmatic drug Montelukast (M568000).

Technology Process of Montelukast methyl ester

There total 23 articles about Montelukast methyl ester 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: 99.3%

2-[1-(mercaptomethyl)cyclopropyl]acetic acid methyl ester (152922-73-1) + 2-[2-[3(S)-[3-[(1E)-2-(7-chloroquinoline-2-yl)ethenyl]phenyl]-3-methanesulfonyloxypropyl]phenyl]-2-propanol (807638-71-7) → 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 (855473-51-7)

Guidance literature:

With potassium carbonate; In acetonitrile; at -5 - 20 ℃; Product distribution / selectivity;

Reference yield: 98.5%

2-[1-(mercaptomethyl)cyclopropyl]acetic acid methyl ester (152922-73-1) + 2-(2-(3(S)-chloro-3-(3-(2-(7-chloro-2-quinolinyl)-(E)ethenyl)phenyl)propyl)phenyl)-2-propanol (880769-28-8) → 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 (855473-51-7)

Guidance literature:

With dmap; In N,N-dimethyl-formamide; at 10 - 20 ℃; for 2h; Inert atmosphere;

Reference yield: 84.5%

methyl 1-(acetylthiomethyl)cyclopropylacetic acid (142148-14-9) + 2-(2-(3-(S)-(3-(2-(7-chloro-2-quinolinyl)ethenyl)-phenyl)-3-diphenylphosphate oxypropyl)phenyl)-2-propanol (1141487-07-1) → 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 (855473-51-7)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; at 0 - 5 ℃; for 1h;

upstream raw materials:

2-[1-(mercaptomethyl)cyclopropyl]acetic acid methyl ester

2-[2-[3(S)-[3-[(1E)-2-(7-chloroquinoline-2-yl)ethenyl]phenyl]-3-methanesulfonyloxypropyl]phenyl]-2-propanol

methyl 1-(acetylthiomethyl)cyclopropylacetic acid

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

Downstream raw materials:

montelukast

1-(((1(R)-(3-(2-(7-chloro-2-quinolinil)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid dicyclohexylamine salt

(1-{1-(R)-(E)-{3-[2-(7-chloro-quinolin-2-yl)-vinyl]-phenyl}-3-[2-(1-hydroxy-1-methyl-ethyl)-phenyl]-propylsulfanylmethyl}-cyclopropyl)-acetic acid diisobutylamine salt

1-(((1-(R)-(3-(2-(E)-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl) thio)methyl)cyclopropaneacetic acid dipropylamine salt

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