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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
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)
Singulair
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)
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)]-
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
MK 476
Montelukast sodium
Sodium montelukast
Montelukast monosodium salt
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
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
Shantroz
Momazol
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
Montair
Montikast
Kokast
Identifiers:
SMILES:
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[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);/b15-10+;/t32-;/m1./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 609.19 g/mol | CAS Common Chemistry |
| 609.1870000000001 g/mol | RDKit | |
| 608.2002119719999 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 177.00359999999958 | RDKit |
