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| CAS No.: | 158966-92-8 |
|---|---|
| Name: | Montelukast |
| Molecular Structure: | |
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| Formula: | C35H36ClNO3S |
| Molecular Weight: | 586.195 |
| Synonyms: | Cyclopropaneaceticacid,1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-,[R-(E)]-;1-[[[(R)-1-[3-[(E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneaceticacid;2-[1-[[[(1R)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropyl]aceticacid;[1-[[[(1R)-1-[3-[(E)-2-(7-Chloroquinolin-2-yl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropyl]aceticacid;(R-(E))-1-(((1-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid; |
| EINECS: | 256-723-9 |
| Density: | 1.272 g/cm3 |
| Melting Point: | 145-148 °C(Solv: toluene (108-88-3); methanol (67-56-1)) |
| Boiling Point: | 750.45 °C at 760 mmHg |
| Flash Point: | 407.658 °C |
- 483366-12-7(2S,4R)-1-Boc-2-cyano-4-hydroxypyrrolidine
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| Conditions | Yield |
|---|---|
| Stage #1: 1-(mercaptomethyl)cyclopropane acetic acid disodium salt; C35H31ClNO5P With N-ethyl-N,N-diisopropylamine In tetrahydrofuran at -5 - 20℃; Inert atmosphere; Stage #2: With acetic acid In tetrahydrofuran at -5 - 0℃; pH=2 - 3; | 98.7% |
- 158966-92-8
montelukast
| Conditions | Yield |
|---|---|
| With acetic acid In dichloromethane; water for 0.25h; | 98.2% |
- 851755-56-1
[R,E]-1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(methoxycarbonyl)phenyl]propyl]thio]methyl]-cyclopropane acetic acid
- 676-58-4
methylmagnesium chloride
- 158966-92-8
montelukast
| Conditions | Yield |
|---|---|
| With cerium chloride In tetrahydrofuran at -5 - 65℃; for 3.5h; Inert atmosphere; | 98% |
| With cerium(III) chloride In tetrahydrofuran at -5 - 65℃; Product distribution / selectivity; Inert atmosphere; | 52.3% |
| In tetrahydrofuran; toluene at 0 - 5℃; | |
| Stage #1: With cerium(III) chloride In tetrahydrofuran at -65 - 20℃; for 3h; Heating / reflux; Stage #2: methylmagnesium chloride In tetrahydrofuran at -5 - 0℃; for 3h; Stage #3: [R,E]-1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(methoxycarbonyl)phenyl]propyl]thio]methyl]-cyclopropane acetic acid With water; acetic acid Product distribution / selectivity; more than 3 stages; | |
| Stage #1: methylmagnesium chloride With cerium(III) chloride In tetrahydrofuran at -5 - 0℃; Inert atmosphere; Stage #2: [R,E]-1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(methoxycarbonyl)phenyl]propyl]thio]methyl]-cyclopropane acetic acid In tetrahydrofuran at -5 - 0℃; Inert atmosphere; |
- 950665-85-7
(1-[(1(R)-(3-((E)-2-(7-chloroquinolin-2-yl)ethenyl)phenyl)-3-(2-(1-tetrahydropyran-2-yloxy-1-methylethyl)phenyl)propyl)thiomethyl]cyclopropyl)acetic acid adamantylamine salt
- 158966-92-8
montelukast
| Conditions | Yield |
|---|---|
| With hydrogenchloride In dichloromethane; water at 20℃; for 0.5h; | 98% |
| With acetic acid Product distribution / selectivity; |
- 880769-26-6
1-(((1-(R)-(3-(2-(E)-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl) thio)methyl)cyclopropaneacetic acid dipropylamine salt
- 158966-92-8
montelukast
| Conditions | Yield |
|---|---|
| With acetic acid In water; isopropyl alcohol at 4 - 40℃; for 17h; Reagent/catalyst; Temperature; Solvent; Inert atmosphere; | 98% |
| With acetic acid In dichloromethane; water at 25 - 35℃; Product distribution / selectivity; | 70.3% |
- 152922-73-1
2-[1-(mercaptomethyl)cyclopropyl]acetic acid methyl ester
- 807638-71-7
2-[2-[3(S)-[3-[(1E)-2-(7-chloroquinoline-2-yl)ethenyl]phenyl]-3-methanesulfonyloxypropyl]phenyl]-2-propanol
- 158966-92-8
montelukast
| Conditions | Yield |
|---|---|
| With dmap In N,N-dimethyl-formamide at 0 - 20℃; for 2.5h; Inert atmosphere; | 97.92% |
| Stage #1: 2-[1-(mercaptomethyl)cyclopropyl]acetic acid methyl ester; 2-[2-[3(S)-[3-[(1E)-2-(7-chloroquinoline-2-yl)ethenyl]phenyl]-3-methanesulfonyloxypropyl]phenyl]-2-propanol With sodium methylate In dimethyl sulfoxide at -5 - 0℃; for 10h; Stage #2: With water; acetic acid at 10 - 20℃; pH=6.6; Product distribution / selectivity; | |
| Stage #1: 2-[1-(mercaptomethyl)cyclopropyl]acetic acid methyl ester; 2-[2-[3(S)-[3-[(1E)-2-(7-chloroquinoline-2-yl)ethenyl]phenyl]-3-methanesulfonyloxypropyl]phenyl]-2-propanol With sodium hydroxide In ISOPROPYLAMIDE; water at -6 - 38℃; Stage #2: With tartaric acid In tetrahydrofuran; water pH=3 - 5; |
- 151767-02-1
Montelukast sodium
- 158966-92-8
montelukast
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water at 20 - 25℃; for 1h; | 97% |
| With hydrogenchloride In water at 20℃; for 1h; pH=6; | 97.9% |
| With hydrogenchloride; citric buffer In water; acetone at 20 - 25℃; for 2h; | 76% |
- 1005743-16-7
1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropaneacetic acid L-(+)-α-phenylglycinol salt
- 158966-92-8
montelukast
| Conditions | Yield |
|---|---|
| With water; acetic acid In toluene at 35℃; for 0.5h; pH=< 6; Product distribution / selectivity; | 97% |
- 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
- 158966-92-8
montelukast
| Conditions | Yield |
|---|---|
| With acetic acid In water; isopropyl alcohol at 4 - 40℃; for 17h; Inert atmosphere; | 97% |
| With acetic acid In water; toluene Product distribution / selectivity; | 86.39% |
| With acetic acid In water; toluene Product distribution / selectivity; | 86.39% |
| Conditions | Yield |
|---|---|
| Stage #1: methyl magnesium iodide With lanthanum(III) chloride; lithium chloride In toluene at 0℃; for 2h; Inert atmosphere; Stage #2: C39H34ClNO4S In tetrahydrofuran; toluene at 0℃; for 3h; Inert atmosphere; | 94% |
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Specification
The Montelukast, with the CAS registry number 158966-92-8, is also known as (R-(E))-1-(((1-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid. This chemical's molecular formula is C35H36ClNO3S and molecular weight is 586.18. What's more, its systematic name is {1-[({(1R)-1-{3-[(E)-2-(7-Chloro-2-quinolinyl)vinyl]phenyl}-3-[2-(2-hydroxy-2-propanyl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid. Its classification codes are: (1)Anti-asthmatic agents; (2)Hormone Antagonists; (3)Hormones, Hormone Substitutes, and Hormone Antagonists; (4)Leukotriene antagonists; (5)Respiratory System Agents. This chemical is a leukotriene receptor antagonist (LTRA) used for the maintenance treatment of asthma and to relieve symptoms of seasonal allergies.
Physical properties of Montelukast are: (1)ACD/LogP: 5.809; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.00; (4)ACD/LogD (pH 7.4): 3.20; (5)ACD/BCF (pH 5.5): 2349.97; (6)ACD/BCF (pH 7.4): 37.57; (7)ACD/KOC (pH 5.5): 5287.96; (8)ACD/KOC (pH 7.4): 84.53; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 95.72 Å2; (13)Index of Refraction: 1.678; (14)Molar Refractivity: 173.711 cm3; (15)Molar Volume: 460.759 cm3; (16)Polarizability: 68.864×10-24cm3; (17)Surface Tension: 59.8 dyne/cm; (18)Density: 1.272 g/cm3; (19)Flash Point: 407.658 °C; (20)Enthalpy of Vaporization: 114.776 kJ/mol; (21)Boiling Point: 750.45 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC1(CC1)CS[C@@H](c2cccc(c2)\C=C\c3nc4cc(Cl)ccc4cc3)CCc5ccccc5C(O)(C)C
(2)Std. 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
(3)Std. InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N