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Basic Information

Molecular Structure:
CAS No.:	119141-88-7
Name:	Esomeprazole
Article Data:	94

Formula:	C₁₇H₁₉N₃O₃S
Molecular Weight:	345.422
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;
EINECS:	201-212-8
Density:	1.371 g/cm³
Boiling Point:	599.991 °C at 760 mmHg
Flash Point:	316.663 °C
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%

Raw Materials

Total:166 Page 1 of 5 1 2 3 4 5 Next>>

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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