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151767-02-1 molecular structure
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sodium 2-[1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetate

ChemBase ID: 174784
Molecular Formular: C35H35ClNNaO3S
Molecular Mass: 608.16507
Monoisotopic Mass: 607.19238695
SMILES and InChIs

SMILES:
c1cc(cc2c1ccc(n2)/C=C/c1cccc(c1)[C@@H](CCc1c(cccc1)C(C)(C)O)SCC1(CC(=O)[O-])CC1)Cl.[Na+]
Canonical SMILES:
[O-]C(=O)CC1(CS[C@@H](c2cccc(c2)/C=C/c2ccc3c(n2)cc(cc3)Cl)CCc2ccccc2C(O)(C)C)CC1.[Na+]
InChI:
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
InChIKey:
LBFBRXGCXUHRJY-HKHDRNBDSA-M

Cite this record

CBID:174784 http://www.chembase.cn/molecule-174784.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2-[1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetate
IUPAC Traditional name
sodium montelukast(1-)
Synonyms
Montelukast Sodium
1-[1-[[[(1R)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic Acid Sodium Salt
MK-476, Singulair
Montelukast Sodium Salt
CAS Number
151767-02-1
PubChem SID
164230694
PubChem CID
23663996

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23663996 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.400609  H Acceptors
H Donor LogD (pH = 5.5) 7.5461497 
LogD (pH = 7.4) 5.7954516  Log P 8.493533 
Molar Refractivity 180.341 cm3 Polarizability 66.98581 Å3
Polar Surface Area 73.25 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Target
Others expand Show data source
Salt Data
Sodium expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M568000 external link
A selective leukotriene D4-receptor antagonist. Used as an antiasthmatic.

REFERENCES

REFERENCES

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  • • Labelle, M., et al.: Bioorg. Med. Chem. Lett., 5, 283 (1995)
  • • Jones, T.R., et al.: Can. J. Physiol. Pharmacol., 73, 191 (1995)
  • • Markham, A. and Faulds, D.: Drugs, 56, 251 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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