Montelukast sodium supplier | CasNO.151767-02-1

Name
Montelukast sodium
EINECS 604-813-7
CAS No. 151767-02-1
Article Data81
CAS DataBase
Density
Solubility
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
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;
PSA
LogP

Synthetic route

: 1310-73-2
sodium hydroxide

: 158966-92-8
montelukast

: 151767-02-1
Montelukast sodium

Conditions

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

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

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

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

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

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%

: 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

: 151767-02-1
Montelukast sodium

Conditions

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

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

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%

: 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

: 151767-02-1
Montelukast sodium

Conditions

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%

: 918972-53-9
montelukast isopropylamine salt

: 151767-02-1
Montelukast sodium

Conditions

Conditions	Yield
With sodium t-butanolate In toluene at 30 - 35℃; for 0.75h; Product distribution / selectivity; Inert atmosphere; Darkness;	94%
With sodium t-butanolate In toluene at 35℃;	78%
Stage #1: montelukast isopropylamine salt With hydrogenchloride In dichloromethane; water at 10 - 25℃; for 0.5h; pH=4 - 4.5; Stage #2: With sodium hydroxide In ethanol; dichloromethane at 8 - 12℃; for 2h;
Stage #1: montelukast isopropylamine salt With hydrogenchloride In dichloromethane; water at 10 - 20℃; pH=4 - 4.5; Inert atmosphere; Stage #2: With sodium hydroxide In ethanol; dichloromethane at 8 - 12℃; for 30h; Inert atmosphere;

: 1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropaneacetic acid R-(+)-α-methylbenzylamine salt

: 151767-02-1
Montelukast sodium

Conditions

Conditions	Yield
With sodium methylate; pyrographite In toluene at 25 - 30℃; for 1.5h;	93%

: 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

: 151767-02-1
Montelukast sodium

Conditions

Conditions	Yield
Stage #1: 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 With acetic acid In water; isopropyl alcohol at 4 - 40℃; for 17h; Inert atmosphere; Stage #2: With sodium hydroxide In methanol for 1h;	92%
Stage #1: 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 With acetic acid In dichloromethane; water at 25 - 30℃; for 0.75h; Stage #2: With sodium hydroxide In ethanol; dichloromethane at 25 - 30℃; for 1h; Product distribution / selectivity;	67.8%
Stage #1: 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 With acetic acid In dichloromethane; water at 25 - 35℃; Stage #2: With sodium hydroxide In ethanol at 25 - 30℃; Product distribution / selectivity;	67.8%

: 142522-28-9
cyclopentyl 3-{2-methoxy-4-[(o-tolylsulfonyl)carbamoyl]benzyl}-1-methyl-1H-indol-5-ylcarbamate

: 151767-02-1
Montelukast sodium

Conditions

Conditions	Yield
With sodium hydroxide In methanol at 20℃; for 0.5h; Inert atmosphere;	92%

: 942303-96-0
montelukast N-methyl-morpholine salt

: 151767-02-1
Montelukast sodium

Conditions

Conditions	Yield
With sodium methylate In toluene at 25 - 30℃; for 0.5h;	90%

: montelukast hexamethylenediamine

: 151767-02-1
Montelukast sodium

Conditions

Conditions	Yield
Stage #1: montelukast hexamethylenediamine With tartaric acid In dichloromethane; water for 0.25 - 0.333333h; Stage #2: With sodium hydroxide In methanol; dichloromethane for 0.0833333 - 0.166667h;	90%

: (R,E)-2-(1-((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)-phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)-methyl)cyclopropyl)acetic acid L-(-)-ephedrine

: 151767-02-1
Montelukast sodium

Conditions

Conditions	Yield
Stage #1: (R,E)-2-(1-((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)-phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)-methyl)cyclopropyl)acetic acid L-(-)-ephedrine With acetic acid In dichloromethane; water pH=7; Inert atmosphere; Stage #2: With sodium hydroxide In methanol for 1h; Activated carbon;	86.8%

: 1312993-47-7
Montelukast L-ephedrine salt

: 151767-02-1
Montelukast sodium

Conditions

Conditions	Yield
Stage #1: Montelukast L-ephedrine salt With acetic acid In dichloromethane; water at 15 - 20℃; pH=7; Inert atmosphere; Stage #2: With sodium hydroxide In methanol at 32℃;	86.8%

: 1100021-00-8
montelukast n-propylamine salt

: 151767-02-1
Montelukast sodium

Conditions

Conditions	Yield
With sodium t-butanolate In toluene at 30℃;	82%

: 851755-58-3
montelukast tert-butylamine salt

: 151767-02-1
Montelukast sodium

Conditions

Conditions	Yield
Stage #1: montelukast tert-butylamine salt With acetic acid In dichloromethane; water for 0.5h; Industry scale; Stage #2: With sodium hydroxide In methanol for 0.333333h; Industry scale;	75.4%
With sodium methylate In methanol at 25 - 35℃; for 1h; Product distribution / selectivity;
Stage #1: montelukast tert-butylamine salt With acetic acid In dichloromethane; water at 25 - 35℃; for 0.25h; Stage #2: With sodium hydroxide; pyrographite In methanol at 25 - 35℃; for 0.5h;

: 1187364-41-5
[R-(E)]-1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic acid homoveratrylamine salt

: 151767-02-1
Montelukast sodium

Conditions

Conditions	Yield
Stage #1: [R-(E)]-1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic acid homoveratrylamine salt With acetic acid In dichloromethane; water at 0 - 5℃; Stage #2: With sodium hydroxide In methanol at 25 - 35℃; Product distribution / selectivity;	75%

: 1020313-99-8
C39H43ClN2O2S

: 151767-02-1
Montelukast sodium

Conditions

Conditions	Yield
With sodium hydroxide; water; ethylene glycol at 120 - 195℃; for 3 - 25h; Product distribution / selectivity;	60%

: 1399184-58-7
(1-{1-(R)-(E)-{3-[2-(7-chloro-quinolin-2-yl)-vinyl]-phenyl}-3-[2-(1-hydroxy-1-methyl-ethyl)-phenyl]-propylsulfanylmethyl}-cyclopropyl)-acetic acid diisobutylamine salt

: 151767-02-1
Montelukast sodium

Conditions

Conditions	Yield
With sodium tert-pentoxide In methyl cyclohexane; toluene at 20 - 45℃; for 1.5h;	56%
With sodium tert-pentoxide In toluene at 40 - 45℃; for 0.5h; Product distribution / selectivity; Inert atmosphere;	56%

: 1008509-41-8
1-(((1(R)-(3-(2-(7-chloro-2-quinolinyl)ethenyl)-phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-cyclopropaneacetic acid trans-4-aminocyclohexanol salt

: 151767-02-1
Montelukast sodium

Conditions

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)-cyclopropaneacetic acid trans-4-aminocyclohexanol salt With tartaric acid In water for 1h; Stage #2: With sodium hydroxide In methanol for 1h; Product distribution / selectivity;

: 945934-73-6
1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropaneacetic acid cyclohexylamine salt

: 151767-02-1
Montelukast sodium

Conditions

Conditions	Yield
Stage #1: 1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropaneacetic acid cyclohexylamine salt With tartaric acid In water for 1h; Stage #2: With sodium hydroxide In methanol for 1h; Product distribution / selectivity;

: 1-[[[(1R)-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl] cyclopropane acetic acid magnesium salt

: 151767-02-1
Montelukast sodium

Conditions

Conditions	Yield
Stage #1: 1-[[[(1R)-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl] cyclopropane acetic acid magnesium salt With acetic acid In water at 25 - 30℃; for 0.5h; Stage #2: With sodium hydroxide In ethanol; water at 25 - 30℃; for 0.5h;

: 855473-51-7
1-(((1(R)-(3-(2(E)-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid methyl ester

: 151767-02-1
Montelukast sodium

Conditions

Conditions	Yield
With sodium hydroxide In tetrahydrofuran; methanol; water at 24 - 27℃; for 20h; Product distribution / selectivity; Alkaline aqueous solution;
With sodium hydroxide In tetrahydrofuran; methanol at 20 - 25℃; for 50h;
With sodium hydroxide In tetrahydrofuran; ISOPROPYLAMIDE at 40℃; for 4h;

: 1310-73-2
sodium hydroxide

: 851755-58-3
montelukast tert-butylamine salt

: 151767-02-1
Montelukast sodium

Conditions

Conditions	Yield
In methanol at 5 - 10℃; for 0.5h; Product distribution / selectivity;

: 1310-73-2
sodium hydroxide

: 1028683-07-9
n-butylamine salt of montelukast

: 151767-02-1
Montelukast sodium

Conditions

Conditions	Yield
In methanol at 5 - 10℃; for 0.5h; Product distribution / selectivity;

: 151767-02-1
Montelukast sodium

: 158966-92-8
montelukast

Conditions

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%

: 143418-49-9
3,4,5-trifluorophenylboronic acid

: 151767-02-1
Montelukast sodium

: C41H38F3NO3S

Conditions

Conditions	Yield
With O4P(3-)3K(1+)5H2O; tris(1-adamantyl)phosphine; C28H26N2O8Pd2S2 In tetrahydrofuran at 100℃; for 5h; Suzuki-Miyaura Coupling; Inert atmosphere; Schlenk technique;	89%

: 143418-49-9
3,4,5-trifluorophenylboronic acid

: 151767-02-1
Montelukast sodium

: C41H38F3NO3S

Conditions

Conditions	Yield
With O4P(3-)3K(1+)5H2O; tris(1-adamantyl)phosphine; {2-[((acetyl-κO)amino)phenyl-κC](tri-1-adamantylphosphine)palladium}(p-toluenesulfonate) In tetrahydrofuran at 100℃; for 5h; Suzuki-Miyaura Coupling; Inert atmosphere;	89%

: 77-78-1
dimethyl sulfate

: 151767-02-1
Montelukast sodium

: 855473-51-7
1-(((1(R)-(3-(2(E)-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropane acetic acid methyl ester

Conditions

Conditions	Yield
With sodium hydroxide In 1,4-dioxane Reflux;	54%

: 151767-02-1
Montelukast sodium

: [R,E]-1-[[[1-[3-[2-(7-chloro-2-quinolinyl) ethenyl]-phenyl]-3-[2-(-hydroxy-1-methylethyl) phenyl]propyl]-sulfinyl] methyl] cyclopropaneacetic acid

Conditions

Conditions	Yield
With 3-chloro-benzenecarboperoxoic acid; trifluoroacetic acid In dichloromethane at -22℃; for 2h; Yield given;
Stage #1: Montelukast sodium With dihydrogen peroxide In methanol; water for 3h; Stage #2: With acetic acid
With dihydrogen peroxide In methanol; water for 3h;

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+]

Product Name

Montelukast sodium

Synthetic route

Montelukast sodium Specification

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