Montelukast (Free Acid)

CAS Number: 158966-92-8

Molecular Formula: C35H36ClNO3S

Leukotriene receptor antagonist

About Montelukast (Free Acid)

Montelukast Free Acid (CAS No: 158966-92-8), identified across international pharmaceutical registers under technical names like MK-0476 free acid, montelukast acid, and cysteinyl leukotriene receptor 1 (CysLT1) antagonist free acid, is transitioning into a vital active pharmaceutical ingredient (API) starting material...

Synonyms

Montair
Singular
Apxi toxin
Montelukast Acid
(S) Montelukast

View all

Montelukast (Free Acid) Specifications

CAS Number

158966-92-8

Molecular Formula

C35H36ClNO3S

Molecular Weight

586.2 g/mol

IUPAC Name

2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

Canonical 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)O)O

InChI Key

UCHDWCPVSPXUMX-TZIWLTJVSA-N

InChI

InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1

UNII Code

MHM278SD3E

ChEBI ID

CHEBI:50730

HMDB ID

HMDB0014614

DSSTox Substance ID

DTXSID9023334

EINECS Number

605-168-4

MDL Number

MFCD05662278

CAS Number

158966-92-8

Molecular Formula

C35H36ClNO3S

Molecular Weight

586.2 g/mol

IUPAC Name

2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

Canonical 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)O)O

InChI Key

UCHDWCPVSPXUMX-TZIWLTJVSA-N

InChI

UNII Code

MHM278SD3E

ChEBI ID

CHEBI:50730

HMDB ID

HMDB0014614

DSSTox Substance ID

DTXSID9023334

EINECS Number

605-168-4

MDL Number

MFCD05662278

Molecular Weight

586.2 g/mol

XLogP3

7.7

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

585.2104429 Da

Melting Point

275.9 F

GHS Hazard Statements

H302 (50%): Harmful if swallowed H312 (50%): Harmful in contact with skin H332 (50%): Harmful if inhaled

Montelukast Sodium API Synthesis Precursor

Functions as the primary intermediate for base-catalyzed salt formation to produce commercial-grade Montelukast Sodium API

Pharmacopeial Reference Standard & Method Validation

Deployed by pharmaceutical analytical laboratories as a high-purity reference standard for HPLC/chiral method development and forced degradation testing