- Montelukast
- Montelukast sodium
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Cas Database |
| Name |
Montelukast sodium |
EINECS | 604-813-7 |
| CAS No. | 151767-02-1 | Density | N/A |
| PSA | N/A | LogP | N/A |
| Solubility | N/A | Melting Point |
115 °C(dec.) |
| Formula | C35H35ClNNaO3S | Boiling Point | 750.5 °C at 760 mmHg |
| Molecular Weight | 608.177 | Flash Point | 407.7 °C |
| Transport Information | N/A | Appearance | White to off-white crystalline powder |
| Safety | 26 | Risk Codes | 63-41-62 |
| Molecular Structure |
|
Hazard Symbols | Xi |
| 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]-,monosodium salt;Singulair (TN);Singulair;sodium 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;MK 476; |
Article Data | 81 |
Montelukast sodium Synthetic route
| Conditions | Yield |
|---|---|
| In methanol; toluene at 20℃; for 1h; Product distribution / selectivity; | 100% |
| In methanol; toluene at 2 - 20℃; for 0.75h; Product distribution / selectivity; | 100% |
| In methanol at 20℃; for 1h; Product distribution / selectivity; | 73% |
| In methanol at 25 - 35℃; for 0.166667h; |
- 158966-92-8
montelukast
- 151767-02-1
Montelukast sodium
| Conditions | Yield |
|---|---|
| With sodium hydroxide In methanol; toluene at 20℃; for 1h; | 100% |
| With sodium hydroxide In methanol; water; toluene for 0.5h; Product distribution / selectivity; Alkaline aqueous solution; | 98% |
| With sodium hydroxide In methanol at -5 - 35℃; for 1h; | 98.7% |
- 577953-88-9
1-(((1(R)-(3-(2-(7-chloro-2-quinolinil)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid dicyclohexylamine salt
- 151767-02-1
Montelukast sodium
| Conditions | Yield |
|---|---|
| Stage #1: 1-(((1(R)-(3-(2-(7-chloro-2-quinolinil)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid dicyclohexylamine salt With acetic acid In dichloromethane pH=4 - 4.5; Stage #2: With pyrographite; sodium hydroxide In methanol; water for 1h; | 99% |
| Stage #1: 1-(((1(R)-(3-(2-(7-chloro-2-quinolinil)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid dicyclohexylamine salt With acetic acid In dichloromethane; water pH=4 - 4.5; Stage #2: With pyrographite; sodium hydroxide In methanol; water for 1h; | 99% |
| Stage #1: 1-(((1(R)-(3-(2-(7-chloro-2-quinolinil)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid dicyclohexylamine salt With acetic acid In water; toluene at 20℃; for 0.166667h; Inert atmosphere; Stage #2: With sodium hydroxide In methanol at 20 - 25℃; for 2h; Inert atmosphere; | 94% |
- 880769-29-9
1-(((1(R)-(3-(2-(7-chloro-2-quinolinil)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid α-methylbenzylamine salt
- 151767-02-1
Montelukast sodium
| Conditions | Yield |
|---|---|
| Stage #1: 1-(((1(R)-(3-(2-(7-chloro-2-quinolinil)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid α-methylbenzylamine salt With acetic acid In dichloromethane pH=4 - 4.5; Stage #2: With pyrographite; sodium hydroxide In methanol; water for 1h; | 99% |
| Stage #1: 1-(((1(R)-(3-(2-(7-chloro-2-quinolinil)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid α-methylbenzylamine salt With acetic acid In dichloromethane; water pH=4 - 4.5; Stage #2: With pyrographite; sodium hydroxide In methanol; water for 1h; | 99% |
| Stage #1: 1-(((1(R)-(3-(2-(7-chloro-2-quinolinil)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid α-methylbenzylamine salt With acetic acid In dichloromethane; water at 25 - 35℃; for 0.75h; Stage #2: With sodium hydroxide In ethanol; dichloromethane at 25 - 30℃; for 1h; Product distribution / selectivity; | 75.6% |
| Stage #1: 1-(((1(R)-(3-(2-(7-chloro-2-quinolinil)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid α-methylbenzylamine salt With acetic acid In dichloromethane; water at 25 - 35℃; Stage #2: With sodium hydroxide In ethanol at 25 - 30℃; Product distribution / selectivity; | 75.6% |
- 1100021-03-1
1-(((1(R)-(3-(2-(7-chloro-2-quinolinil)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid benzylamine salt
- 151767-02-1
Montelukast sodium
| Conditions | Yield |
|---|---|
| Stage #1: 1-(((1(R)-(3-(2-(7-chloro-2-quinolinil)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid benzylamine salt With acetic acid In dichloromethane; water pH=4 - 4.5; Stage #2: With pyrographite; sodium hydroxide In methanol; water for 1h; | 99% |
| Stage #1: 1-(((1(R)-(3-(2-(7-chloro-2-quinolinil)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid benzylamine salt With acetic acid In dichloromethane pH=4 - 4.5; Stage #2: With pyrographite; sodium hydroxide In methanol; water for 1h; |
- 1254938-23-2
1-(((1(R)-(3-(2-(7-chloro-2-quinolinil)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid 4-chloro benzylamine salt
- 151767-02-1
Montelukast sodium
| Conditions | Yield |
|---|---|
| Stage #1: 1-(((1(R)-(3-(2-(7-chloro-2-quinolinil)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid 4-chloro benzylamine salt With acetic acid In dichloromethane pH=4 - 4.5; Stage #2: With pyrographite; sodium hydroxide In methanol; water for 1h; | 99% |
| Stage #1: 1-(((1(R)-(3-(2-(7-chloro-2-quinolinil)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid 4-chloro benzylamine salt With acetic acid In dichloromethane; water pH=4 - 4.5; Stage #2: With pyrographite; sodium hydroxide In methanol; water for 1h; | 99% |
- 151767-02-1
Montelukast sodium
| Conditions | Yield |
|---|---|
| Stage #1: 1-(((1(R)-(3-(2-(7-chloro-2-quinolinil)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid 4-methoxy benzylamine salt With acetic acid In dichloromethane pH=4 - 4.5; Stage #2: With pyrographite; sodium hydroxide In methanol; water for 1h; | 99% |
| Stage #1: 1-(((1(R)-(3-(2-(7-chloro-2-quinolinil)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid 4-methoxy benzylamine salt With acetic acid In dichloromethane; water pH=4 - 4.5; Stage #2: With pyrographite; sodium hydroxide In methanol; water for 1h; | 99% |
- 1310-73-2
sodium hydroxide
- 577953-88-9
1-(((1(R)-(3-(2-(7-chloro-2-quinolinil)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid dicyclohexylamine salt
- 151767-02-1
Montelukast sodium
| Conditions | Yield |
|---|---|
| Stage #1: 1-(((1(R)-(3-(2-(7-chloro-2-quinolinil)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid dicyclohexylamine salt With water; acetic acid In toluene at 20 - 25℃; for 0.166667h; Stage #2: sodium hydroxide In ethanol; water; toluene at 20℃; for 0.333333h; | 98% |
- 1254938-26-5
1-(((1(R)-(3-(2-(7-chloro-2-quinolinil)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid 4-bromo benzylamine salt
- 151767-02-1
Montelukast sodium
| Conditions | Yield |
|---|---|
| Stage #1: 1-(((1(R)-(3-(2-(7-chloro-2-quinolinil)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid 4-bromo benzylamine salt With acetic acid In dichloromethane pH=4 - 4.5; Stage #2: With pyrographite; sodium hydroxide In methanol; water for 1h; | 98% |
| Stage #1: 1-(((1(R)-(3-(2-(7-chloro-2-quinolinil)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid 4-bromo benzylamine salt With acetic acid In dichloromethane; water pH=4.5; Stage #2: With pyrographite; sodium hydroxide In methanol; water for 1h; | 98% |
- 151767-02-1
Montelukast sodium
| Conditions | Yield |
|---|---|
| Stage #1: 1-(((1-(R)-(3-(2-(7-chloro-2-quinolinyl)-ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropylacetate 2-amino-1-butanol With acetic acid In dichloromethane; water for 0.25h; Stage #2: With pyrographite; sodium sulfate; sodium hydroxide In methanol at 15 - 25℃; for 1h; Temperature; | 97.2% |
Montelukast sodium Specification
Montelukast sodium, its cas register number is 151767-02-1. It also can be called Singulair; montelukast na; montelukast sodium; 2-[1-[[1-[3-[2-[(7-chloro-2-quinolyl)]vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]-propyl]sulfanylmethyl]cyclopropyl]acetic acid sodium salt; montelukast, sodium salt. Montelukast sodium is a hygroscopic, optically active, white to off-white powder. Montelukast sodium is freely soluble in ethanol, methanol, and water and practically insoluble in acetonitrile. The empirical formula is C35H35CINNaO3S, and its molecular weight is 608.18. Montelukast sodium is a selective leukotriene D4-receptor antagonist, can be used as an antiasthmatic treatment of asthma and to relieve symptoms of seasonal allergies.
Physical properties about Montelukast sodium are: (1)ACD/LogP: 7.799; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6.99; (4)ACD/LogD (pH 7.4): 5.19; (5)ACD/BCF (pH 5.5): 76510.22; (6)ACD/BCF (pH 7.4): 1223.10; (7)ACD/KOC (pH 5.5): 63978.22; (8)ACD/KOC (pH 7.4): 1022.76; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 13; (12)Flash Point: 407.7 °C; (13)Enthalpy of Vaporization: 114.78 kJ/mol; (14)Boiling Point: 750.5 °C at 760 mmHg; (15)Vapour Pressure: 1.17E-23 mmHg at 25°C
You can still convert the following datas into molecular structure:
(1)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;
(2)InChIKey=LBFBRXGCXUHRJY-HKHDRNBDSA-M;
(3)SmilesC1(CC1)(CS[C@@H](c1cc(\C=C\c2nc3c(ccc(c3)Cl)cc2)ccc1)CCc1c(cccc1)C(C)(C)O)CC(=O)[O-].[Na+]
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