21(S)-Hydroxy Montelukast

Base Information

• Chemical Name: 21(S)-Hydroxy Montelukast
• CAS No.: 184763-29-9
• Molecular Formula: C₃₅H₃₆ClNO₄S
• Molecular Weight: 602.194
• UNII: A2Y3XKQ2H3
• DSSTox Substance ID: DTXSID20445590
• Nikkaji Number: J870.104K
• Wikidata: Q82264060
• Mol file: 184763-29-9.mol

Synonyms:21(S)-Hydroxy Montelukast;Montelukast M5a;184763-29-9;Montelukast metabolite M5b;A2Y3XKQ2H3;UNII-A2Y3XKQ2H3;2-[1-[[(1R,3S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxy-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;1-((((1R,3S)-1-(3-((1E)-2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-hydroxy-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid;Cyclopropaneacetic acid, 1-((((1R,3S)-1-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-hydroxy-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-;SCHEMBL8609727;DTXSID20445590;[1-[[(1R,3S)-1-[3-[(E)-2-(7-Chloroquinolin-2-yl)vinyl]phenyl]-3-hydroxy-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thiomethyl]cyclopropyl]acetic acid

Chemical Property of 21(S)-Hydroxy Montelukast

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 71-75°C
• Refractive Index: 1.689
• Boiling Point: 787.834°C at 760 mmHg
• Flash Point: 430.267°C
• PSA: 115.95000
• Density: 1.312g/cm³
• LogP: 8.43890
• Storage Temp.: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• Solubility.: Acetone, Chloroform
• XLogP3: 6.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 12
• Exact Mass: 601.2053575
• Heavy Atom Count: 42
• Complexity: 925

Purity/Quality:

97% ^*data from raw suppliers

21(S)-HydroxyMontelukast ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C1=CC=CC=C1C(CC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O)O
• Isomeric SMILES: CC(C)(C1=CC=CC=C1[C@H](C[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O)O

Technology Process of 21(S)-Hydroxy Montelukast

There total 2 articles about 21(S)-Hydroxy Montelukast 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: 50.0%

methylmagnesium chloride (676-58-4) + {1-[(R)-1-{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-2-(3-oxo-1,3-dihydro-isobenzofuran-1-yl)-ethylsulfanylmethyl]-cyclopropyl}-acetic acid → L 772146 (184763-26-6,184763-29-9) + L 772145 (184763-26-6,184763-29-9)

Guidance literature:

With cerium(III) chloride; In tetrahydrofuran; at 40 ℃; for 0.166667h;

DOI:10.1021/jo9615817

Reference yield: 50.0%

methylmagnesium chloride (676-58-4) + {1-[(R)-1-{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-2-(3-oxo-1,3-dihydro-isobenzofuran-1-yl)-ethylsulfanylmethyl]-cyclopropyl}-acetic acid → L 772146 (184763-26-6,184763-29-9) + L 772145 (184763-26-6,184763-29-9)

Guidance literature:

With cerium(III) chloride; In tetrahydrofuran; at 40 ℃; for 0.166667h;

DOI:10.1021/jo9615817

upstream raw materials:

methylmagnesium chloride

Refernces