Montelukast supplier | CasNO.158966-92-8

Name
Montelukast
EINECS 256-723-9
CAS No. 158966-92-8
Article Data79
CAS DataBase
Density 1.272 g/cm³
Solubility
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
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA
LogP

Synthetic route

: 1-(mercaptomethyl)cyclopropane acetic acid disodium salt

: C35H31ClNO5P

: 158966-92-8
montelukast

Conditions

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%

: montransluconate p-aminoacetanilide

: 158966-92-8
montelukast

Conditions

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

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

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

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

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

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

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

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%

: 917-64-6
methyl magnesium iodide

: C39H34ClNO4S

: 158966-92-8
montelukast

Conditions

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%

: 2-(2-(3-(S)-(3-(2-(7-chloro-2-quinolinyl)-ethenyl)phenyl)-3-diphenylphosphatoxypropyl)phenyl)-2-propanol

: 162515-68-6
1-(sulfanylmethyl)cyclopropaneacetic acid

: 158966-92-8
montelukast

Conditions

Conditions	Yield
Stage #1: 1-(sulfanylmethyl)cyclopropaneacetic acid With 3-ethyl-1-methyl-1H-imidazol-3-ium bromide In dimethyl sulfoxide at 10℃; for 0.0833333h; Stage #2: With potassium tert-butylate In dimethyl sulfoxide at 10℃; for 0.166667h; Stage #3: 2-(2-(3-(S)-(3-(2-(7-chloro-2-quinolinyl)-ethenyl)phenyl)-3-diphenylphosphatoxypropyl)phenyl)-2-propanol In dimethyl sulfoxide at 15 - 17℃; for 1h; Product distribution / selectivity;	93%

Yield

Stage #1: 1-(sulfanylmethyl)cyclopropaneacetic acid With 3-ethyl-1-methyl-1H-imidazol-3-ium bromide In dimethyl sulfoxide at 10℃; for 0.0833333h;
Stage #2: With potassium tert-butylate In dimethyl sulfoxide at 10℃; for 0.166667h;
Stage #3: 2-(2-(3-(S)-(3-(2-(7-chloro-2-quinolinyl)-ethenyl)phenyl)-3-diphenylphosphatoxypropyl)phenyl)-2-propanol In dimethyl sulfoxide at 15 - 17℃; for 1h; Product distribution / selectivity;

93%

: C36H36ClNO4S

: 676-58-4
methylmagnesium chloride

: 158966-92-8
montelukast

Conditions

Conditions	Yield
Stage #1: methylmagnesium chloride With zinc(II) chloride In tetrahydrofuran; 2-methyl-propan-1-ol at 5℃; for 0.666667h; Inert atmosphere; Stage #2: C36H36ClNO4S In tetrahydrofuran for 4h; Inert atmosphere;	92%

: 866923-62-8
2-(1-((((R)-1-(3-((E)-2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)sulfanyl)methyl)cyclopropyl)acetonitrile

: 158966-92-8
montelukast

Conditions

Conditions	Yield
Stage #1: 2-(1-((((R)-1-(3-((E)-2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)sulfanyl)methyl)cyclopropyl)acetonitrile With sodium hydroxide; ethanol; water for 15h; Heating / reflux; Stage #2: With acetic acid In ethanol; water; toluene Product distribution / selectivity;	91%
Stage #1: 2-(1-((((R)-1-(3-((E)-2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)sulfanyl)methyl)cyclopropyl)acetonitrile With sodium hydroxide; ethanol; water for 30h; Heating / reflux; Stage #2: With water; acetic acid In toluene for 0.5h; pH=5.6; Product distribution / selectivity;	86%
Stage #1: 2-(1-((((R)-1-(3-((E)-2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)sulfanyl)methyl)cyclopropyl)acetonitrile With sodium hydroxide; water; tetrabutylammomium bromide In toluene at 120℃; for 168h; Stage #2: With acetic acid In water; toluene Product distribution / selectivity;	83%

: 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

: 158966-92-8
montelukast

Conditions

Conditions	Yield
With water; sodium hydroxide In tetrahydrofuran; methanol at 10 - 20℃; Product distribution / selectivity;	90.2%
With methanol; sodium hydroxide In tetrahydrofuran for 5h;	66%
Stage #1: 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 With methanol; sodium hydroxide; water In tetrahydrofuran at 0 - 20℃; for 48h; Stage #2: With water; ammonium chloride; acetic acid In tetrahydrofuran pH=5; Product distribution / selectivity;	65.57%

: 952585-15-8
sodium 1-(mercaptomethyl)-cyclopropane acetate

: C36H34ClNO4S

: 158966-92-8
montelukast

Conditions

Conditions	Yield
at 10 - 20℃; for 10h; Concentration;	90.2%

: 1124196-02-6
C35H36ClNO3S*H3N

: 158966-92-8
montelukast

Conditions

Conditions	Yield
With acetic acid In water at 25 - 30℃; for 5 - 6h; Product distribution / selectivity;	90%
With toluene at 50 - 60℃; for 6h; Product distribution / selectivity;

: 937275-23-5
[R,E]-1-[[[1-[3-[2-(7-chloro-2-quinolinyl) ethenyl]phenyl]-3-[2-(methylcarbonyl)phenyl] propyl]thio]methyl]cyclopropane acetic acid

: 75-16-1
methylmagnesium bromide

: 158966-92-8
montelukast

Conditions

Conditions	Yield
Stage #1: methylmagnesium bromide With lithium chloride In tetrahydrofuran at -10℃; for 0.5h; Inert atmosphere; Stage #2: [R,E]-1-[[[1-[3-[2-(7-chloro-2-quinolinyl) ethenyl]phenyl]-3-[2-(methylcarbonyl)phenyl] propyl]thio]methyl]cyclopropane acetic acid In tetrahydrofuran for 5h; Inert atmosphere;	90%

: 1-(mercaptomethyl)cyclopropanylacetic acid

: 1141487-07-1
2-(2-(3-(S)-(3-(2-(7-chloro-2-quinolinyl)ethenyl)-phenyl)-3-diphenylphosphate oxypropyl)phenyl)-2-propanol

: 158966-92-8
montelukast

Conditions

Conditions	Yield
Stage #1: 1-(mercaptomethyl)cyclopropanylacetic acid; 2-(2-(3-(S)-(3-(2-(7-chloro-2-quinolinyl)ethenyl)-phenyl)-3-diphenylphosphate oxypropyl)phenyl)-2-propanol With sodium hydride In N,N-dimethyl-formamide at 0 - 20℃; for 18 - 20h; Stage #2: With ammonium chloride In water; N,N-dimethyl-formamide at 20℃; Product distribution / selectivity;	87.1%

: 1015076-80-8
(1-{1-(R)-(3-bromophenyl)-3-[2-(1-hydroxy-1-methyl-ethyl)-phenyl]-propylsulfanylmethyl}-cyclopropyl)-acetic acid

: 177748-00-4
7-chloro-2-ethenylquinoline

: 158966-92-8
montelukast

Conditions

Conditions	Yield
With triethylamine; palladium diacetate; tris-(o-tolyl)phosphine In N,N-dimethyl-formamide at 100℃; for 4.25h;	85%
With triethylamine; palladium diacetate; tris-(o-tolyl)phosphine In N,N-dimethyl-formamide at 100℃; for 4h; Product distribution / selectivity; Heck Reaction;	67.6%
Stage #1: (1-{1-(R)-(3-bromophenyl)-3-[2-(1-hydroxy-1-methyl-ethyl)-phenyl]-propylsulfanylmethyl}-cyclopropyl)-acetic acid; 7-chloro-2-ethenylquinoline With triethylamine; palladium diacetate; tris-(o-tolyl)phosphine In N,N-dimethyl-formamide at 100℃; for 4h; Stage #2: With water; citric acid In ethyl acetate; N,N-dimethyl-formamide; toluene pH=3 - 4;
Stage #1: (1-{1-(R)-(3-bromophenyl)-3-[2-(1-hydroxy-1-methyl-ethyl)-phenyl]-propylsulfanylmethyl}-cyclopropyl)-acetic acid; 7-chloro-2-ethenylquinoline; palladium diacetate; tris-(o-tolyl)phosphine In N,N-dimethyl-formamide for 0.25h; Stage #2: With triethylamine In N,N-dimethyl-formamide at 100℃; for 4h; Stage #3: With citric acid In water; ethyl acetate; N,N-dimethyl-formamide; toluene pH=3 - 4;

: 1124196-05-9
C6H8N2*C35H36ClNO3S

: 158966-92-8
montelukast

Conditions

Conditions	Yield
With acetic acid In toluene at 25 - 30℃; for 12 - 14h;	85%

: C35H34ClNO4S

: 75-16-1
methylmagnesium bromide

: 158966-92-8
montelukast

Conditions

Conditions	Yield
In toluene at -10 - -5℃; for 5h; Inert atmosphere;	85%

: 1000788-70-4
1-(((1-(R)-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-((1-tetrahydropyranyloxy)-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropyl acetate

: 158966-92-8
montelukast

Conditions

Conditions	Yield
Stage #1: 1-(((1-(R)-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-((1-tetrahydropyranyloxy)-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropyl acetate With pyridine; toluene-4-sulfonic acid In methanol at 60℃; for 8h; Stage #2: With sodium hydroxide In methanol at 30℃; for 2h;	84.9%

: 152922-73-1
2-[1-(mercaptomethyl)cyclopropyl]acetic acid methyl ester

: 169954-93-2
2-(2-(3(S)-(3-(2-(7-chloroquinolin-2-yl)ethyl)phenyl)-3-(methanesulfonyl-1-oxy)methylethyl)phenyl)-2-propanol

: 158966-92-8
montelukast

Conditions

Conditions	Yield
Stage #1: 2-[1-(mercaptomethyl)cyclopropyl]acetic acid methyl ester With sodium hexamethyldisilazane In tetrahydrofuran at -15℃; for 1h; Inert atmosphere; Stage #2: 2-(2-(3(S)-(3-(2-(7-chloroquinolin-2-yl)ethyl)phenyl)-3-(methanesulfonyl-1-oxy)methylethyl)phenyl)-2-propanol In tetrahydrofuran at -15℃; for 7h; Product distribution / selectivity; Inert atmosphere;	84.7%

: 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

: 158966-92-8
montelukast

Conditions

Conditions	Yield
With acetic acid In toluene at 25 - 30℃; for 12 - 14h;	81%

: C34H32ClNO4S*ClH

: 158966-92-8
montelukast

Conditions

Conditions	Yield
Stage #1: methylmagnesium chloride With cerium(III) chloride In tetrahydrofuran at 0 - 5℃; for 1.16667h; Stage #2: C34H32ClNO4S*ClH In tetrahydrofuran at 10℃; for 0.166667h; Stage #3: With water; sodium acetate; acetic acid In tetrahydrofuran Product distribution / selectivity;	80%

: C34H32ClNO4S*ClH

: 676-58-4
methylmagnesium chloride

: 158966-92-8
montelukast

Conditions

Conditions	Yield
Stage #1: methylmagnesium chloride; cerium(III) chloride In tetrahydrofuran at 0 - 5℃; for 1.16667h; Stage #2: C34H32ClNO4S*ClH In tetrahydrofuran at 10℃; for 0.166667h;	80%

: 169954-92-1
1-(mercaptomethyl)-cyclopropaneacetic acid

: 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

Conditions	Yield
Stage #1: 1-(mercaptomethyl)-cyclopropaneacetic acid; 2-[2-[3(S)-[3-[(1E)-2-(7-chloroquinoline-2-yl)ethenyl]phenyl]-3-methanesulfonyloxypropyl]phenyl]-2-propanol With sodium hydroxide In N,N-dimethyl-formamide at -5 - 0℃; for 6h; Stage #2: With water; sodium chloride In Isopropyl acetate; N,N-dimethyl-formamide for 0.5h; Stage #3: With tartaric acid In water Product distribution / selectivity;	71.1%
Stage #1: 1-(mercaptomethyl)-cyclopropaneacetic acid; 2-[2-[3(S)-[3-[(1E)-2-(7-chloroquinoline-2-yl)ethenyl]phenyl]-3-methanesulfonyloxypropyl]phenyl]-2-propanol With sodium hydroxide In N,N-dimethyl-formamide at -5 - 0℃; for 6h; Stage #2: With water; sodium chloride In Isopropyl acetate; N,N-dimethyl-formamide for 0.583333h; Stage #3: With tartaric acid In Isopropyl acetate; water at 0 - 20℃; for 4.25h; pH=4 - 5; Product distribution / selectivity;	42.54%
Stage #1: 1-(mercaptomethyl)-cyclopropaneacetic acid; 2-[2-[3(S)-[3-[(1E)-2-(7-chloroquinoline-2-yl)ethenyl]phenyl]-3-methanesulfonyloxypropyl]phenyl]-2-propanol With sodium hydroxide In N,N-dimethyl-formamide at -5 - 0℃; for 6h; Stage #2: With water; sodium chloride In Isopropyl acetate; N,N-dimethyl-formamide for 0.75h; Stage #3: With pyrographite; tartaric acid Product distribution / selectivity; more than 3 stages;

: 918972-53-9
montelukast isopropylamine salt

: 158966-92-8
montelukast

Conditions

Conditions	Yield
With acetic acid In dichloromethane; water at 25 - 35℃; for 0.5h;	70.3%
With acetic acid In dichloromethane; water at 25 - 35℃; for 0.5h; pH=4.5;	70.3%
With acetic acid In dichloromethane; water for 0.166667h; pH=4.0 - 4.5; Product distribution / selectivity;

: 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

: 158966-92-8
montelukast

Conditions

Conditions	Yield
With acetic acid In dichloromethane; water at 20 - 25℃; Product distribution / selectivity; Heating / reflux;	70.3%

: 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%

: 158966-92-8
montelukast

: 1124196-02-6
C35H36ClNO3S*H3N

Conditions

Conditions	Yield
With ammonia In ethyl acetate at 20 - 25℃; for 1h;	97%

: 1003-03-8
Cyclopentamine

: 158966-92-8
montelukast

: 947373-22-0
montelukast cyclopentylammonium

Conditions

Conditions	Yield
In acetonitrile at 25℃; for 1h; Heating / reflux;	95%

: 5452-35-7
cycloheptanamine

: 158966-92-8
montelukast

: 947370-32-3
(R-(E))-1-(((1-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid cycloheptylammonium salt

Conditions

Conditions	Yield
In ethyl acetate at 25 - 60℃; for 1h;	95%
In ethyl acetate	65%
In ethyl acetate at 25℃; Product distribution / selectivity;
In ethyl acetate at 20℃;

: 1502-03-0
Cyclododecylamine

: 158966-92-8
montelukast

: C12H25N*C35H36ClNO3S

Conditions

Conditions	Yield
In cyclohexane; toluene at 25℃; for 1h; Heating / reflux;	95%

: 100-46-9
benzylamine

: 158966-92-8
montelukast

: 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

Conditions

Conditions	Yield
In ethyl acetate at 20 - 25℃; for 1h;	95%
In n-heptane; ethyl acetate at 20 - 25℃; for 50h;
In ethyl acetate at 20℃; for 24h;

: 107-10-8
propylamine

: 158966-92-8
montelukast

: 1100021-00-8
montelukast n-propylamine salt

Conditions

Conditions	Yield
In n-heptane; toluene; acetonitrile	95%

: 96-20-8, 13054-87-0
2-aminobutanol

: 158966-92-8
montelukast

: 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

Conditions

Conditions	Yield
In ethyl acetate at 15 - 25℃; for 5h; Time; Solvent; Temperature;	95%

: 5452-37-9
cyclooctylamine

: 158966-92-8
montelukast

: 947370-34-5
(R-(E))-1-(((1-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid cyclooctylammonium salt

Conditions

Conditions	Yield
In toluene at 25℃; for 1h; Heating / reflux;	94%
In ethyl acetate Product distribution / selectivity;	70%
In water; toluene for 1.5h; Product distribution / selectivity;	70%

: 101-83-7
N-cyclohexyl-cyclohexanamine

: 158966-92-8
montelukast

: 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

Conditions

Conditions	Yield
In n-heptane; toluene Product distribution / selectivity;	90%
In ethyl acetate; toluene Product distribution / selectivity;	61%
In toluene at 20 - 25℃; for 0.25h; Product distribution / selectivity;	59.67%

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

Product Name

Montelukast

Synthetic route

Montelukast Specification

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