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Montelukast
CAS: 158966-92-8 | C35H36ClNO3S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
158966-92-8
Molecular Formula:
C35H36ClNO3S
Molecular Mass:
586.20 g/mol
Names and Synonyms:
Montelukast
Cyclopropaneacetic acid, 1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-
Cyclopropaneacetic acid, 1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-, [R-(E)]-
1-[[[(1R)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic acid
Montelukast
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
1-[[[(R)-1-[3-[(E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic acid
[1-[[[(1R)-1-[3-[(E)-2-(7-Chloroquinolin-2-yl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropyl]acetic acid
(R,E)-1-[[[1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic acid
Velukast
Identifiers:
SMILES:
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
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
Key Properties
Melting Point
145-148 °C @ Solvent: Toluene, Methanol
CAS Common Chemistry
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 | 586.20 g/mol | CAS Common Chemistry |
| 586.1970000000001 g/mol | RDKit | |
| 585.2104426919999 g/mol | RDKit | |
| Canonical SMILES | 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/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=UCHDWCPVSPXUMX-TZIWLTJVSA-N | CAS Common Chemistry |
| Melting Point | 145-148 °C @ Solvent: Toluene, Methanol | CAS Common Chemistry |
| Name | Montelukast | CAS Common Chemistry |
| Heavy Atom Count | 41 | 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 | 8.948000000000002 | RDKit |
| Molar Refractivity | 171.2495999999996 | RDKit |
