Esomeprazole supplier | CasNO.119141-88-7

Name
Esomeprazole
EINECS 201-212-8
CAS No. 119141-88-7
Article Data94
CAS DataBase
Density 1.371 g/cm³
Solubility
Melting Point
Formula C₁₇H₁₉N₃O₃S
Boiling Point 599.991 °C at 760 mmHg
Molecular Weight 345.422
Flash Point 316.663 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1H-Benzimidazole,5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-, (S)-;(-)-Omeprazole;(S)-(-)-Omeprazole;(S)-5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole;(S)-Esomeprazole;(S)-Omeprazole;Escz;Esofag;IZRA 40;Nexiam;
PSA 96.31000
LogP 3.76540

Synthetic route

: 73590-85-9
omeprazole sulfide

: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
Stage #1: omeprazole sulfide With titanium(IV) isopropylate; diethyl (2S,3S)-tartrate In water; toluene at 65 - 70℃; for 0.833333h; Stage #2: With Cumene hydroperoxide; N-ethyl-N,N-diisopropylamine In water; toluene at 2 - 5℃;	99.2%
With C23H48NO(1+)2H(1+)O40PW12(3-); dihydrogen peroxide; sodium hydrogencarbonate; (1S,2S)-cyclohexane-1,2-diammonium 2,3-dihydroxysuccinate In water; acetone at 28℃; for 15h; Temperature;	95.6%
With dihydrogen peroxide In water at 25℃; for 3h; Solvent;	95%

: S-omeprazole*(S)-[1.1'-binaphthalen]-2.2'-diol inclusion complex

: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
With sodium hydroxide In water; toluene pH=11.5 - 12.0; Product distribution / selectivity;	99%
With sodium hydroxide In tert-butyl methyl ether; water pH=11.3; Product distribution / selectivity;	99%
With sodium hydroxide; water In toluene pH=11.5 - 12; Product distribution / selectivity;	99%

: (S)-omeprazole N-benzylcinchoninium salt

A: N-benzylcinchoninium chloride

B: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
With hydrogenchloride In ethanol; water at 0℃; for 1h; pH=3 - 3.5; Product distribution / selectivity;	A 99% B n/a

: (S)-5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole [(S)-1,1,2-triphenyl-1,2-ethanediol]2

: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
Stage #1: (S)-5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole [(S)-1,1,2-triphenyl-1,2-ethanediol]2 With sodium hydroxide In water; toluene at 80℃; Stage #2: With acetic acid In water; toluene at 0℃; for 2h; Product distribution / selectivity;	98%
Stage #1: (S)-5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole [(S)-1,1,2-triphenyl-1,2-ethanediol]2 With potassium hydroxide In water; toluene at 80℃; Stage #2: With acetic acid In water; toluene at 0℃; for 2h; Product distribution / selectivity;	95%
Stage #1: (S)-5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole [(S)-1,1,2-triphenyl-1,2-ethanediol]2 With sodium hydroxide In dichloromethane; water Heating / reflux; Stage #2: With acetic acid In dichloromethane; water at 0℃; for 1h; Product distribution / selectivity;	84%

: (S)-5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole [(S)-1,1,2-triphenyl-1,2-ethanediol]2

A: 108998-83-0
(S)-1,1,2-triphenyl-1,2-ethanediol

B: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
Stage #1: (S)-5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole [(S)-1,1,2-triphenyl-1,2-ethanediol]2 With sodium hydroxide In dichloromethane; water Heating / reflux; Stage #2: With ammonium acetate In dichloromethane; water at 0℃; for 2h; Product distribution / selectivity;	A n/a B 96%

: C9H12ClMgNO

: (S)-5-methoxy-1H-benzimidazole-2-sulfinic acid-(S)-1-phenyl ethylester

: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
In tetrahydrofuran at -5 - 5℃; for 3h; Temperature;	92.3%
In tetrahydrofuran at -5 - 0℃; for 3h; Temperature;	733.2 g

: (S)-5-methoxy-1H-benzimidazole-2-sulfinic acid-(S)-1-phenyl ethylester

: 84006-10-0
(chloromethyl)-4-methoxy-3,5-dimethylpyridine

: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
Stage #1: (chloromethyl)-4-methoxy-3,5-dimethylpyridine With iodine; magnesium In tetrahydrofuran at 30℃; for 5h; Inert atmosphere; Stage #2: (S)-5-methoxy-1H-benzimidazole-2-sulfinic acid-(S)-1-phenyl-ethylester In tetrahydrofuran at -5 - 0℃; for 3h; stereoselective reaction;	92.3%

: (S)-5-methoxy-1H-benzimidazole-2-sulfinic acid-(S)-1-phenyl ethylester

: C8H10ClMgNO

: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
In tetrahydrofuran at -5 - 0℃; Reagent/catalyst; Temperature;	92.3%

: (S)-5-methoxy-1H-benzimidazole-2-sulfinic acid-(S)-1-phenyl ethylester

: C9H12ClNOZn

: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
In tetrahydrofuran at -15 - 0℃; for 1h; stereoselective reaction;	90.2%

: omeprazole sodium

: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
Stage #1: omeprazole sodium With titanium(IV) isopropylate; diethyl (2S,3S)-tartrate; water; triethylamine In acetone at 35 - 40℃; Large scale; Stage #2: With (S)-Mandelic acid In acetone at 35 - 40℃; for 2h; Large scale; Stage #3: With sodium hydrogencarbonate In dichloromethane; water for 0.5h; Large scale;	78%

: 73590-58-6
omeprazole

: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
Stage #1: omeprazole With titanium(IV) isopropylate; diethyl (2S,3S)-tartrate; water; triethylamine In acetone at 35 - 40℃; Large scale; Stage #2: With (S)-Mandelic acid In acetone at 35 - 40℃; for 2h; Large scale; Stage #3: With sodium hydrogencarbonate In dichloromethane; water for 0.5h; Large scale;	73%
enantiomeric resolution; inclusion complexation with (S)-(-)-2,2'-dihydroxy-1,1'-binaphthyl;
With diethylamine In methanol Purification / work up; Chiral high performance liquid chromatography; Resolution of racemate;

: esomeprazole sodium salt

: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
Stage #1: esomeprazole sodium salt With titanium(IV) isopropylate; diethyl (2S,3S)-tartrate In water; acetone at 37 - 42℃; Stage #2: With (S)-Mandelic acid; sodium methylate; triethylamine In water; acetone Stage #3: With sodium hydroxide In water for 1h;	70.8%
With acetic acid In water at 20℃; pH=~ 9 - 10;

: (S)-5-methoxy-2-[[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole

: 124-41-4
sodium methylate

: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
In methanol at 10 - 50℃; for 3h;

: 73590-58-6
omeprazole

A: 119141-89-8
(R)-omeprazole

B: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
With triethylamine In methanol Purification / work up; Chiral supercritical fluid chromatography; Resolution of racemate;
With N,N-dimethyl-ethanamine In ethanol Purification / work up; Chiral supercritical fluid chromatography; Resolution of racemate;
With N,N-dimethyl-ethanamine In methanol Purification / work up; Chiral supercritical fluid chromatography; Resolution of racemate;

: 1-(S)-camphor sulfonyl-5-methoxy-2-[(3,5-dimethyl-4-methoxy-2-pyridyl)methyl-(S)-sulfinyl]-1H-benzimidazole

: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
Stage #1: 1-(S)-camphor sulfonyl-5-methoxy-2-[(3,5-dimethyl-4-methoxy-2-pyridyl)methyl-(S)-sulfinyl]-1H-benzimidazole With methanol; sodium hydroxide; water at 25℃; for 3.16667h; Stage #2: With acetic acid In methanol; water pH=6.8;

: 1-(S)-camphor sulfonyl-6-methoxy-2-[(3,5-dimethyl-4-methoxy-2-pyridyl)methyl-(S)-sulfinyl]-1H-benzimidazole

: 1-(S)-camphor sulfonyl-5-methoxy-2-[(3,5-dimethyl-4-methoxy-2-pyridyl)methyl-(S)-sulfinyl]-1H-benzimidazole

: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
Stage #1: 1-(S)-camphor sulfonyl-6-methoxy-2-[(3,5-dimethyl-4-methoxy-2-pyridyl)methyl-(S)-sulfinyl]-1H-benzimidazole; 1-(S)-camphor sulfonyl-5-methoxy-2-[(3,5-dimethyl-4-methoxy-2-pyridyl)methyl-(S)-sulfinyl]-1H-benzimidazole With methanol at 25℃; for 0.5h; Stage #2: With methanol; sodium hydroxide; water at 25℃; for 3.16667h; Stage #3: With water; acetic acid In methanol pH=6.8;

: (S)-5-methoxy-2-(4-methoxy-3,5-dimethylpyridin-2-ylmethane-sulfinyl)-1H-benzimidazole mandalate salt

: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
With sodium hydrogencarbonate In dichloromethane; water for 0.25 - 0.5h;

: esomeprazole magnesium salt

: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
Stage #1: esomeprazole magnesium salt With acetic acid In methanol; water at 15 - 20℃; pH=8.0; Stage #2: With sodium hydroxide In water pH=12.0; Stage #3: With acetic acid In methanol; water at 15 - 20℃; Product distribution / selectivity;	n/a
With acetic acid In water at 20℃; pH=~ 9 - 10;

: esomeprazole potassium

: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
With acetic acid In tetrahydrofuran; water at 0 - 30℃; for 2h; pH=7.5 - 8; Product distribution / selectivity;
With acetic acid; diethylamine In water
With acetic acid; methylamine In ethanol; water at 10 - 30℃;

: 73590-85-9
omeprazole sulfide

A: 119141-89-8
(R)-omeprazole

B: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
With 1,2:4,5-di-O-cyclohexylidene-D-fructopyranose; Cumene hydroperoxide; vanadium(V) oxytripropoxide; N-ethyl-N,N-diisopropylamine In water; ethyl acetate at 20 - 55℃; for 20.1667 - 20.25h; Product distribution / selectivity;
With Oxone; ethylenediaminetetraacetic acid; sodium hydrogencarbonate; 1,2:4,5-di-O-cyclohexylidene-β-D-erythro-hexo-2,3-diulopyranose In acetonitrile at -10 - 20℃; for 3.16667 - 3.25h; Product distribution / selectivity;
Stage #1: omeprazole sulfide With diethyl (2S,3S)-tartrate; titanium(IV) isopropylate In water; toluene at 55℃; for 1h; Stage #2: With Cumene hydroperoxide In water; toluene at 30℃; for 4.5h; Further stages. Title compound not separated from byproducts.;

: 1080503-75-8
(-)-menthyl (S)-5-methoxy-2-benzimidazolylsulphinate

: 109371-19-9
2,3,5-trimethyl-4-methoxypyridine

: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
Stage #1: 4-methoxy-2,3,5-trimethylpyridine With tert.-butyl lithium In tetrahydrofuran at -90 - -80℃; Stage #2: (-)-menthyl (S)-5-methoxy-2-benzimidazolylsulphinate In tetrahydrofuran at -80 - -20℃; Product distribution / selectivity;

: (S)-omeprazole N-benzylcinchoninium salt

: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
With Dowex 50W, H(1+) form In ethanol at 0℃; for 0.5h; pH=4; Product distribution / selectivity;	n/a

: (S)-omeprazole N-methylcinchonidinium salt

: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
Stage #1: (S)-omeprazole N-methylcinchonidinium salt With hydrogenchloride In water; toluene at 5 - 10℃; for 1h; pH=3; Stage #2: With sodium hydroxide In water; toluene Stage #3: With acetic acid In toluene at 5℃; for 0.5h; Product distribution / selectivity;	n/a
With Dowex 50W, H(1+) form In ethanol at 0℃; for 0.5h; pH=4; Product distribution / selectivity;

: 5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinylmethyl)sulphinyl]-1H-benzimidazole barium salt

: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
With water; acetic acid In dichloromethane at 15℃; for 0.25h; pH=6.5 - 7.0; Product distribution / selectivity;

: (S)-5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-7H-benzimidazole strontium salt

: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
With water; acetic acid In dichloromethane at 15℃; for 0.25h; pH=6.5 - 7.0; Product distribution / selectivity;

: 73590-85-9
omeprazole sulfide

A: 119141-89-8
(R)-omeprazole

B: omeprazole sulphone

C: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
Stage #1: omeprazole sulfide With titanium(IV) isopropylate; diethyl (2S,3S)-tartrate In water at 20 - 70℃; for 1.5h; Heating / reflux; Stage #2: With Cumene hydroperoxide In water at 20℃; Product distribution / selectivity;
Stage #1: omeprazole sulfide With titanium(IV) isopropylate; diethyl (2S,3S)-tartrate In dichloromethane; water at 20 - 70℃; for 1.5h; Heating / reflux; Stage #2: With Cumene hydroperoxide In dichloromethane; water at 20℃; Product distribution / selectivity;
With dihydrogen peroxide; Mn-complex of (R,R)-1,2-bis(3,5-di-tert-butyl-2-hydroxybenzylamino)cyclohexane In water; acetonitrile at -10℃; for 5h; Product distribution / selectivity;	A n/a B n/a C n/a

...Expand

: S-omeprazole*(S)-[1.1'-binaphthalen]-2.2'-diol inclusion complex

: 18531-99-2
(S)-[1,1']-binaphthalenyl-2,2'-diol

B: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
Stage #1: S-omeprazole*(S)-[1.1'-binaphthalen]-2.2'-diol inclusion complex With sodium hydroxide In tert-butyl methyl ether; water at 20 - 30℃; Stage #2: With acetic acid In dichloromethane; water pH=7 - 8;	A n/a B n/a

: 1-(S)-camphor sulfonyl-5-methoxy-2-[(3,5-dimethyl-4-methoxy-2-pyridyl)methyl-(R/S)-sulfinyl]-1H-benzimidazole

A: 119141-89-8
(R)-omeprazole

B: 119141-88-7
esomeprazole

Conditions

Conditions	Yield
Stage #1: 1-(S)-camphor sulfonyl-5-methoxy-2-[(3,5-dimethyl-4-methoxy-2-pyridyl)methyl-(R/S)-sulfinyl]-1H-benzimidazole With water; sodium hydroxide at 25℃; for 6.5h; Stage #2: With hydrogenchloride In dichloromethane; water pH=7.0; Product distribution / selectivity;

: 119141-88-7
esomeprazole

: esomeprazole magnesium salt

Conditions

Conditions	Yield
With magnesium methanolate In methanol at 20℃; for 1h;	100%
With hydrogenchloride; ammonium hydroxide; magnesium chloride In water at 0 - 5℃; for 2h; pH=7 - 8.5; pH-value; Reagent/catalyst;	86.5%
Stage #1: esomeprazole With magnesium methanolate In methanol at 25 - 30℃; for 2h; Stage #2: In methanol; tert-butyl methyl ether for 2h; Temperature;	74.7%

: 119141-88-7
esomeprazole

: esomeprazole sodium salt

Conditions

Conditions	Yield
With sodium methylate In methanol at 20℃; for 1h;	100%
With sodium hydroxide In methanol at 25℃; for 1h; Solvent;	95.2%
With sodium methylate In methanol at 40℃; for 6h;	94.82%

: 74-79-3
L-arginine

: 119141-88-7
esomeprazole

: 942472-45-9
esomeprazole L-arginine salt

Conditions

Conditions	Yield
In methanol; water	100%

: 119141-88-7
esomeprazole

: esomeprazole potassium

Conditions

Conditions	Yield
With potassium hydroxide In methanol at 10℃; for 12.25h;	95%
With potassium hydroxide In methanol; toluene at 10 - 30℃; for 2.5h;	84.33%
With potassium hydroxide In methanol at 5 - 25℃; for 14.5h;	n/a
With potassium hydroxide In dichloromethane; water for 2h; Product distribution / selectivity;
With potassium hydroxide In methanol; butanone Cooling with ice;

: 1310-73-2
sodium hydroxide

: 119141-88-7
esomeprazole

: esomeprazole sodium salt

Conditions

Conditions	Yield
In water Product distribution / selectivity;	87%
Stage #1: sodium hydroxide; esomeprazole In methanol; water at 30 - 31℃; for 0.666667h; Stage #2: In acetone for 1h; Product distribution / selectivity;
Stage #1: sodium hydroxide; esomeprazole In methanol; dichloromethane at 26℃; for 1h; Stage #2: In dichloromethane at 29℃; for 1.5h; Product distribution / selectivity;
Stage #1: sodium hydroxide; esomeprazole In methanol; acetonitrile at 26℃; for 1h; Stage #2: In dichloromethane at 29℃; for 1.5h; Product distribution / selectivity;
In methanol at 5 - 30℃; for 11.25 - 11.5h; Product distribution / selectivity;

: 768-94-5
1-Adamantanamine

: 119141-88-7
esomeprazole

: (S)-5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1H-benzimidazole 1-adamantan ammonium salt

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 2h;	83%

: 75-64-9
tert-butylamine

: 119141-88-7
esomeprazole

: (S)-5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1H-benzimidazole tert-butyl ammonium

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 2h;	59%

: 1310-73-2
sodium hydroxide

: 119141-88-7
esomeprazole

: omeprazole sodium

Conditions

Conditions	Yield
Stage #1: sodium hydroxide; esomeprazole In methanol; water for 0.666667h; Stage #2: In acetone for 0.5h; Product distribution / selectivity;
Stage #1: sodium hydroxide; esomeprazole In methanol; isopropyl alcohol for 1.5h; Stage #2: In isopropyl alcohol at 10℃; for 1h;
Stage #1: sodium hydroxide; esomeprazole In methanol; toluene for 1.5h; Stage #2: In toluene at 29℃; for 1.33333h;
Stage #1: sodium hydroxide; esomeprazole In methanol at 29℃; for 3.5h; Stage #2: In ethyl acetate at 29℃; for 2.25h;
In methanol at 30℃; for 3.5h;

: 501-53-1
benzyl chloroformate

: 119141-88-7
esomeprazole

A: 960010-92-8
(S)-6-methoxy-1-benzyloxycarbonyl-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole

B: 960010-91-7
(S)-5-methoxy-1-benzyloxycarbonyl-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole

Conditions

Conditions	Yield
With triethylamine In dichloromethane; 4-methyl-2-pentanone at 0 - 10℃; for 1 - 4h;

...Expand

: 2414-98-4
magnesium ethylate

: 119141-88-7
esomeprazole

Polytetrafluoroethylene: Polytetrafluoroethylene

: esomeprazole magnesium salt

Conditions

Conditions	Yield
In methanol; ethanol; water; acetone

...Expand

: 635751-00-7
2-[(chlorocarbonyl)(methyl)amino]ethyl ethyl carbonate

: 119141-88-7
esomeprazole

A: ethyl 2-[[[(S)-6-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]-1H-benzimidazol-1yl]carbonyl](methyl)amino]ethyl carbonate

B: ethyl 2-[[[(S)-5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]-1H-benzimidazol-1yl]carbonyl](methyl)amino]ethyl carbonate

Conditions

Conditions	Yield
With triethylamine; dmap In tetrahydrofuran at 60℃; for 6h;
With dmap; triethylamine In tetrahydrofuran at 60℃; for 6h;
With triethylamine; dmap In tetrahydrofuran at 60℃; for 6h;
With dmap; triethylamine In tetrahydrofuran at 60℃; for 6h; Overall yield = 0.92 mg;

...Expand

: 13074-39-0
N-(2-adamantyl)amine

: 119141-88-7
esomeprazole

: 847951-88-6
(S)-5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1H-benzimidazole 2-adamantan ammonium salt

Conditions

Conditions	Yield
Stage #1: N-(2-adamantyl)amine; esomeprazole In ethyl acetate Stage #2: In ethyl acetate; acetonitrile at 20℃;

: 5913-13-3
[(1R)-1-cyclohexylethyl]amine

: 119141-88-7
esomeprazole

: 847952-14-1
(S)-5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1H-benzimidazole (R)-1-cyclohexylethyl ammonium salt

Conditions

Conditions	Yield
In acetonitrile for 1.5h; Product distribution / selectivity;
In ethyl acetate for 0.833333h; Product distribution / selectivity;

: 119141-88-7
esomeprazole

: 5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinylmethyl)sulphinyl]-1H-benzimidazole barium salt

Conditions

Conditions	Yield
With barium dihydroxide In methanol at 25 - 30℃; for 1 - 2h; Purification / work up;
With barium dihydroxide In water; acetone at 25 - 30℃; for 4 - 5h; Purification / work up;
With barium dihydroxide In methanol

Esomeprazole Specification

The Esomeprazole, with the CAS registry number 119141-88-7, is also known as (S)-Omeprazole. This chemical's molecular formula is C₁₇H₁₉N₃O₃S and molecular weight is 345.42. What's more, its systematic name is 6-Methoxy-2-{(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl}-1H-benzimidazole. Its classification codes are: (1)Anti-ulcer Agents; (2)Enzyme Inhibitors; (3)Gastrointestinal Agents. This chemical is a proton pump inhibitor (brand name Nexium) developed and marketed by AstraZeneca which is used in the treatment of dyspepsia, peptic ulcer disease (PUD), gastroesophageal reflux disease (GORD/GERD) and Zollinger-Ellison syndrome. The primary uses of Esomeprazole are gastroesophageal reflux disease, treatment of duodenal ulcers caused by H. pylori, preventing of gastric ulcers in those on chronic NSAID therapy, and treatment of gastrointestinal ulcers associated with Crohn's disease.

Physical properties of Esomeprazole are: (1)ACD/LogP: 2.173; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.11; (4)ACD/LogD (pH 7.4): 2.16; (5)ACD/BCF (pH 5.5): 22.79; (6)ACD/BCF (pH 7.4): 25.53; (7)ACD/KOC (pH 5.5): 312.84; (8)ACD/KOC (pH 7.4): 350.52; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 96.31 Å²; (13)Index of Refraction: 1.669; (14)Molar Refractivity: 94.021 cm³; (15)Molar Volume: 251.869 cm³; (16)Polarizability: 37.273×10^-24cm³; (17)Surface Tension: 75.18 dyne/cm; (18)Density: 1.371 g/cm³; (19)Flash Point: 316.663 °C; (20)Enthalpy of Vaporization: 89.315 kJ/mol; (21)Boiling Point: 599.991 °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=S(c2nc1ccc(OC)cc1n2)Cc3ncc(c(OC)c3C)C
(2)Std. InChI: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1
(3)Std. InChIKey: SUBDBMMJDZJVOS-DEOSSOPVSA-N

Product Name

Esomeprazole

Synthetic route

Esomeprazole Specification

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