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Montelukast
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Name

Montelukast

 EINECS 256-723-9
CAS No. 158966-92-8 Density 1.272 g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point 145-148 °C(Solv: toluene (108-88-3); methanol (67-56-1))
Formula C35H36ClNO3S Boiling Point 750.45 °C at 760 mmHg
Molecular Weight 586.195 Flash Point 407.658 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 158966-92-8 (Montelukast) Hazard Symbols N/A
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;

Article Data 79

Montelukast Synthetic route

1-(mercaptomethyl)cyclopropane acetic acid disodium salt

C35H31ClNO5P

158966-92-8

montelukast

Conditions
ConditionsYield
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%

montransluconate p-aminoacetanilide

158966-92-8

montelukast

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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%
917-64-6

methyl magnesium iodide

C39H34ClNO4S

158966-92-8

montelukast

Conditions
ConditionsYield
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%

Montelukast 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

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