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Molecule

Cyclopropaneacetic Acid, 1-[[[(1R)-1-[3-[(1E)-2-(7-Chloro-2-Quinolinyl)Ethenyl]Phenyl]-3-[2-(1-Hydroxy-1-Methylethyl)Phenyl]Propyl]Thio]Methyl]-, Sodium Salt (1:1)

CAS: 151767-02-1 · C35H36ClNNaO3S

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number
151767-02-1
Molecular Formula
C35H36ClNNaO3S
Molecular Mass
609.19 g/mol

Identifiers

CAS Registry Number

151767-02-1

SMILES

CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na]

InChI Key

ZMFQNQCXWQXCFO-HKHDRNBDSA-N

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);/b15-10+;/t32-;/m1./s1

Names and Synonyms

  • Cyclopropaneacetic Acid, 1-[[[(1R)-1-[3-[(1E)-2-(7-Chloro-2-Quinolinyl)Ethenyl]Phenyl]-3-[2-(1-Hydroxy-1-Methylethyl)Phenyl]Propyl]Thio]Methyl]-, Sodium Salt (1:1) Synonym
  • Singulair Synonym
  • Cyclopropaneacetic acid, 1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-, sodium salt (1:1) Synonym
  • Cyclopropaneacetic acid, 1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-, monosodium salt, [R-(E)]- Synonym
  • Cyclopropaneacetic acid, 1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-, monosodium salt Synonym
  • MK 476 Synonym
  • Montelukast sodium Synonym
  • Sodium montelukast Synonym
  • Montelukast monosodium salt Synonym
  • 2-[1-[[[(1R)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid sodium salt Synonym
  • 1-[[[(R)-1-[3-[(E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic acid sodium salt Synonym
  • Shantroz Synonym
  • Momazol Synonym
  • Sodium 2-[1-[[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropyl]acetate Synonym
  • Montair Synonym
  • Montikast Synonym
  • Kokast Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 609.19 g/mol CAS Common Chemistry
609.1870000000001 g/mol RDKit
609.187 g/mol RDKit
610.185 g/mol chempirical lib
Canonical SMILES [Na].O=C(O)CC1(CSC(C=2C=CC=C(C=CC=3N=C4C=C(Cl)C=CC4=CC3)C2)CCC=5C=CC=CC5C(O)(C)C)CC1 CAS Common Chemistry
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);/b15-10+;/t32-;/m1./s1 CAS Common Chemistry
InChI Key InChIKey=ZMFQNQCXWQXCFO-HKHDRNBDSA-N CAS Common Chemistry
Name Cyclopropaneacetic acid, 1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-, sodium salt (1:1) CAS Common Chemistry
Heavy Atom Count 42 RDKit
Hydrogen Bond Acceptors 4 RDKit
Hydrogen Bond Donors 2 RDKit
Rotatable Bonds 12 RDKit
Aromatic Ring Count 4 RDKit
Topological Polar Surface Area 70.42 Ų RDKit
LogP 8.567200000000005 RDKit
8.5672 RDKit
8.2 chempirical lib
Molar Refractivity 177.00359999999958 cm³/mol RDKit
Ring Count 5 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.3143 RDKit
0.31 chempirical lib
Exact Mass 608.2002119719999 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 609.19 g/mol. Edit any field — others recompute live.

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