U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C35H35ClNO3S.Na
Molecular Weight 608.165
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of MONTELUKAST SODIUM

SMILES

[Na+].CC(C)(O)C1=C(CC[C@@H](SCC2(CC([O-])=O)CC2)C3=CC(\C=C\C4=NC5=CC(Cl)=CC=C5C=C4)=CC=C3)C=CC=C1

InChI

InChIKey=LBFBRXGCXUHRJY-HKHDRNBDSA-M
InChI=1S/C35H36ClNO3S.Na/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);/q;+1/p-1/b15-10+;/t32-;/m1./s1

HIDE SMILES / InChI
Molecular Formula C35H35ClNO3S
Molecular Weight 585.175
Charge -1
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 1
Optical Activity UNSPECIFIED
Molecular Formula Na
Molecular Weight 22.9898
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Fri Dec 15 15:53:53 UTC 2023
Edited
by admin
on Fri Dec 15 15:53:53 UTC 2023
Record UNII
U1O3J18SFL
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
MONTELUKAST SODIUM
JAN   MART.   ORANGE BOOK   USAN   USP-RS   VANDF   WHO-DD  
USAN  
Official Name English
CYCLOPROPANEACETIC ACID, 1-(((1-(3-(2-(7-CHLORO-2-QUINOLINYL)ETHENYL)PHENYL)-3-(2-(1-HYDROXY-1-METHYLETHYL)PHENYL)PROPYL)THIO)METHYL)-, SODIUM SALT, (R-(E))-
Common Name English
MONTELUKAST SODIUM [USP-RS]
Common Name English
MONTELUKAST SODIUM [VANDF]
Common Name English
SINGULAIR
Brand Name English
MONTELUKAST SODIUM [USAN]
Common Name English
MONTELUKAST MONOSODIUM SALT [MI]
Common Name English
MONTELUKAST SODIUM [EP MONOGRAPH]
Common Name English
MONTELUKAST SODIUM [ORANGE BOOK]
Common Name English
MONTELUKAST MONOSODIUM SALT
MI  
Common Name English
NSC-759107
Code English
MONTELUKAST (AS SODIUM)
Common Name English
MONTELUKAST SODIUM [MART.]
Common Name English
SODIUM 1-((((R)-M-((E)-2-(7-CHLORO-2-QUINOLYL)VINYL)-.ALPHA.-(O-(1-HYDROXY-1-METHYLETHYL)PHENETHYL)BENZYL)THIO)METHYL)CYCLOPROPANEACETATE
Common Name English
Montelukast sodium [WHO-DD]
Common Name English
MK-476
Code English
MONTELUKAST SODIUM [JAN]
Common Name English
MONTELUKAST SODIUM [USP MONOGRAPH]
Common Name English
Classification Tree Code System Code
NCI_THESAURUS C29712
Created by admin on Fri Dec 15 15:53:53 UTC 2023 , Edited by admin on Fri Dec 15 15:53:53 UTC 2023
Code System Code Type Description
EVMPD
SUB03324MIG
Created by admin on Fri Dec 15 15:53:53 UTC 2023 , Edited by admin on Fri Dec 15 15:53:53 UTC 2023
PRIMARY
PUBCHEM
23663996
Created by admin on Fri Dec 15 15:53:53 UTC 2023 , Edited by admin on Fri Dec 15 15:53:53 UTC 2023
PRIMARY
DRUG BANK
DBSALT001043
Created by admin on Fri Dec 15 15:53:53 UTC 2023 , Edited by admin on Fri Dec 15 15:53:53 UTC 2023
PRIMARY
RXCUI
115713
Created by admin on Fri Dec 15 15:53:53 UTC 2023 , Edited by admin on Fri Dec 15 15:53:53 UTC 2023
PRIMARY RxNorm
ChEMBL
CHEMBL787
Created by admin on Fri Dec 15 15:53:53 UTC 2023 , Edited by admin on Fri Dec 15 15:53:53 UTC 2023
PRIMARY
CAS
151767-02-1
Created by admin on Fri Dec 15 15:53:53 UTC 2023 , Edited by admin on Fri Dec 15 15:53:53 UTC 2023
PRIMARY
USAN
GG-39
Created by admin on Fri Dec 15 15:53:53 UTC 2023 , Edited by admin on Fri Dec 15 15:53:53 UTC 2023
PRIMARY
NCI_THESAURUS
C47625
Created by admin on Fri Dec 15 15:53:53 UTC 2023 , Edited by admin on Fri Dec 15 15:53:53 UTC 2023
PRIMARY
DAILYMED
U1O3J18SFL
Created by admin on Fri Dec 15 15:53:53 UTC 2023 , Edited by admin on Fri Dec 15 15:53:53 UTC 2023
PRIMARY
SMS_ID
100000091459
Created by admin on Fri Dec 15 15:53:53 UTC 2023 , Edited by admin on Fri Dec 15 15:53:53 UTC 2023
PRIMARY
NSC
759107
Created by admin on Fri Dec 15 15:53:53 UTC 2023 , Edited by admin on Fri Dec 15 15:53:53 UTC 2023
PRIMARY
CHEBI
6993
Created by admin on Fri Dec 15 15:53:53 UTC 2023 , Edited by admin on Fri Dec 15 15:53:53 UTC 2023
PRIMARY
FDA UNII
U1O3J18SFL
Created by admin on Fri Dec 15 15:53:53 UTC 2023 , Edited by admin on Fri Dec 15 15:53:53 UTC 2023
PRIMARY
EPA CompTox
DTXSID8046450
Created by admin on Fri Dec 15 15:53:53 UTC 2023 , Edited by admin on Fri Dec 15 15:53:53 UTC 2023
PRIMARY
RS_ITEM_NUM
1446859
Created by admin on Fri Dec 15 15:53:53 UTC 2023 , Edited by admin on Fri Dec 15 15:53:53 UTC 2023
PRIMARY
MERCK INDEX
m7616
Created by admin on Fri Dec 15 15:53:53 UTC 2023 , Edited by admin on Fri Dec 15 15:53:53 UTC 2023
PRIMARY Merck Index
Related Record Type Details
Structure of MONTELUKAST SODIUM
BASIS OF STRENGTH->SUBSTANCE
ASSAY (HPLC)
EP
Structure of MONTELUKAST SODIUM
BASIS OF STRENGTH->SUBSTANCE
ASSAY (HPLC)
USP
Structure of MONTELUKAST
PARENT -> SALT/SOLVATE
Related Record Type Details
Structure of 1-((((R)-1-(3-((S)-1-(((1-(CARBOXYMETHYL)CYCLOPROPYL)METHYL)THIO)-2-(7-CHLOROQUINOLIN-2-YL)ETHYL)PHENYL)-3-(2-(2-HYDROXYPROPAN-2-YL)PHENYL)PROPYL)THIO)METHYL)CYCLOPROPANECARBOXYLIC ACID
IMPURITY -> PARENT
sum of impurities D and E: maximum 0.15 per cent
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
Structure of MONTELUKAST SULFOXIDE
IMPURITY -> PARENT
CHROMATOGRAPHIC PURITY (HPLC/UV)
USP
Structure of .ALPHA. HYDROXY MONTELUKAST
IMPURITY -> PARENT
UNSPECIFIED
EP
Structure of 1-((((R)-1-(3-((R)-1-(((1-(CARBOXYMETHYL)CYCLOPROPYL)METHYL)THIO)-2-(7-CHLOROQUINOLIN-2-YL)ETHYL)PHENYL)-3-(2-(2-HYDROXYPROPAN-2-YL)PHENYL)PROPYL)THIO)METHYL)CYCLOPROPANECARBOXYLIC ACID
IMPURITY -> PARENT
Michael Adducts 1 and 2- 0.15 per cent
CHROMATOGRAPHIC PURITY (HPLC/UV)
USP
Structure of 2'-DES(1-HYDROXY-1-METHYLETHYL)-2'-METHYCARBOXY MONTELUKAST
IMPURITY -> PARENT
UNSPECIFIED
EP
Structure of 1-((((R)-1-(3-((S)-1-(((1-(CARBOXYMETHYL)CYCLOPROPYL)METHYL)THIO)-2-(7-CHLOROQUINOLIN-2-YL)ETHYL)PHENYL)-3-(2-(2-HYDROXYPROPAN-2-YL)PHENYL)PROPYL)THIO)METHYL)CYCLOPROPANECARBOXYLIC ACID
IMPURITY -> PARENT
Michael Adducts 1 and 2- 0.15 per cent
CHROMATOGRAPHIC PURITY (HPLC/UV)
USP
Structure of MONTELUKAST SULFOXIDE
IMPURITY -> PARENT
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
Structure of MONTELUKAST METHYLSTYRENE
IMPURITY -> PARENT
CHROMATOGRAPHIC PURITY (HPLC/UV)
USP
Structure of MONTELUKAST METHYL ETHER
IMPURITY -> PARENT
Structure of MONTELUKAST, CIS-
IMPURITY -> PARENT
CHROMATOGRAPHIC PURITY (HPLC/UV)
USP
Structure of MONTELUKAST METHYL KETONE
IMPURITY -> PARENT
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
Structure of MONTELUKAST METHYL KETONE
IMPURITY -> PARENT
CHROMATOGRAPHIC PURITY (HPLC/UV)
USP
Structure of MONTELUKAST ALCOHOL
IMPURITY -> PARENT
Structure of DIHYDROMONTELUKAST
IMPURITY -> PARENT
Structure of MONTELUKAST METHYLSTYRENE
IMPURITY -> PARENT
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
Structure of 1-((((R)-1-(3-((R)-1-(((1-(CARBOXYMETHYL)CYCLOPROPYL)METHYL)THIO)-2-(7-CHLOROQUINOLIN-2-YL)ETHYL)PHENYL)-3-(2-(2-HYDROXYPROPAN-2-YL)PHENYL)PROPYL)THIO)METHYL)CYCLOPROPANECARBOXYLIC ACID
IMPURITY -> PARENT
sum of impurities D and E: maximum 0.15 per cent
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
Structure of 2-(1-((1-(3-((E)-2-(7-CHLOROQUINOLIN-2-YL)ETHENYL)PHENYL)-3-(2-(2-HYDROXYPROPAN-2-YL)PHENYL)PROPYL)SULFANYLMETHYL)CYCLOPROPYL)ACETONITRILE
IMPURITY -> PARENT
Structure of MONTELUKAST, CIS-
IMPURITY -> PARENT
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
Structure of MONTELUKAST CYCLOPROPANEACETAMIDE
IMPURITY -> PARENT
Structure of MONTELUKAST CHLORO ALCOHOL IMPURITY
IMPURITY -> PARENT
Structure of MONTELUKAST, (S)-
IMPURITY -> PARENT
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
Related Record Type Details
Structure of MONTELUKAST
ACTIVE MOIETY
NIH
NCATS
PRIVACY ACT
ACCESSIBILITY
DISCLAIMER
HHS VULNERABILITY DISCLOSURE
For language access assistance, contact the NCATS Public Information Officer
National Center for Advancing Translational Sciences (NCATS),
6701 Democracy Boulevard, Bethesda MD 20892-4874 • 301-594-8966