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1H-Benzimidazole,6-methoxy-2-[(R)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-
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Name

1H-Benzimidazole,6-methoxy-2-[(R)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-

 EINECS 201-212-8
CAS No. 119141-89-8 Density 1.37 g/cm3
PSA 96.31000 LogP 3.76540
Solubility H2O: 0.5 mg/mL Melting Point N/A
Formula C17H19N3O3S Boiling Point 600 °C at 760 mmHg
Molecular Weight 345.422 Flash Point 316.7 °C
Transport Information N/A Appearance white solid
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 119141-89-8 (OMEPRAZOLE) Hazard Symbols IrritantXi
Synonyms

1H-Benzimidazole,5-methoxy-2-[(R)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]- (9CI);1H-Benzimidazole-1-acetic acid,5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-, (+)-;(+)-Omeprazole;(R)-5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole;(R)-5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole;(R)-Esomeprazole;1H-Benzimidazole,5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-, (R)-;(R)-Omeprazole;

Article Data 41

1H-Benzimidazole,6-methoxy-2-[(R)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]- Synthetic route

73590-85-9

omeprazole sulfide

119141-89-8

(R)-omeprazole

Conditions
ConditionsYield
With C68H72N4O10Ti2; dihydrogen peroxide In water; ethyl acetate at 0℃; for 24h; Reagent/catalyst; enantioselective reaction;93.5%
With N-methyl-6-aza-5β,6β-epoxy-cholestane-3β-tert-butyldiphenylsilyloxy tetrafluoroborate In dichloromethane at -70 - 20℃; for 3h; Inert atmosphere; enantioselective reaction;86%
With tert.-butylhydroperoxide In water; toluene at -20℃; for 12h;n/a
73590-58-6

omeprazole

119141-89-8

(R)-omeprazole

Conditions
ConditionsYield
enantiomeric resolution; inclusion complexation with (R)-(+)-2,2'-dihydroxy-1,1'-binaphthyl;

omeprazole sodium

119141-89-8

(R)-omeprazole

Conditions
ConditionsYield
Stage #1: omeprazole sodium With diethyl (2S,3S)-tartrate; (S)-Mandelic acid; titanium(IV)isopropoxide; triethylamine In acetone at 35 - 40℃; for 0.25 - 0.5h;
Stage #2: With sodium hydrogencarbonate In dichloromethane for 0.25 - 0.5h;
73590-58-6

omeprazole

A

119141-89-8

(R)-omeprazole

B

119141-88-7

esomeprazole

Conditions
ConditionsYield
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-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

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

1138242-22-4

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

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

119141-89-8

(R)-omeprazole

Conditions
ConditionsYield
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; 1-(S)-camphor sulfonyl-6-methoxy-2-[(3,5-dimethyl-4-methoxy-2-pyridyl)methyl-(R)-sulfinyl]-1H-benzimidazole; 1-(S)-camphor sulfonyl-5-methoxy-2-[(3,5-dimethyl-4-methoxy-2-pyridyl)methyl-(R)-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;
73590-85-9

omeprazole sulfide

A

119141-89-8

(R)-omeprazole

B

119141-88-7

esomeprazole

Conditions
ConditionsYield
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.;
73590-85-9

omeprazole sulfide

A

119141-89-8

(R)-omeprazole

B

omeprazole sulphone

C

119141-88-7

esomeprazole

Conditions
ConditionsYield
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

3C8H8O3*C8H14O6*C12H28O4Ti*C17H19N3O3S

119141-89-8

(R)-omeprazole

Conditions
ConditionsYield
With sodium hydrogencarbonate In dichloromethane; water at 20℃; for 0.5h; Product distribution / selectivity;

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
ConditionsYield
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;

omeprazole sodium

A

119141-89-8

(R)-omeprazole

B

119141-88-7

esomeprazole

Conditions
ConditionsYield
Stage #1: omeprazole sodium With titanium(IV) isopropylate; diethyl (2S,3S)-tartrate; water; triethylamine In acetone at 35 - 40℃;
Stage #2: With (S)-Mandelic acid In acetone at 35 - 40℃; for 2h;
Stage #3: With sodium hydrogencarbonate In dichloromethane; water for 0.5h; Concentration;		A n/a
B n/a

1H-Benzimidazole,6-methoxy-2-[(R)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]- Specification

The 1H-Benzimidazole,6-methoxy-2-[(R)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]- is an organioc compound with the formula C17H19N3O3S. The IUPAC name of this chemical is 6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole. With the CAS registry number 119141-89-8, it is also named as Omeprazole. The product's categories are Chiral Reagents; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals. It is white solid.

The other characteristics of 1H-Benzimidazole,6-methoxy-2-[(R)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]- can be summarized as: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.11; (4)ACD/LogD (pH 7.4): 2.17; (5)ACD/BCF (pH 5.5): 22.95; (6)ACD/BCF (pH 7.4): 26.19; (7)ACD/KOC (pH 5.5): 315.1; (8)ACD/KOC (pH 7.4): 359.55; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 85.45 Å2; (13)Index of Refraction: 1.669; (14)Molar Refractivity: 94.02 cm3; (15)Molar Volume: 251.8 cm3; (16)Surface Tension: 75.1 dyne/cm; (17)Enthalpy of Vaporization: 89.31 kJ/mol; (18)Vapour Pressure: 2.35E-14 mmHg at 25°C; (19)Rotatable Bond Count: 5; (20)Tautomer Count: 2; (21)Exact Mass: 345.114712; (22)MonoIsotopic Mass: 345.114712; (23)Topological Polar Surface Area: 96.3; (24)Heavy Atom Count: 24; (25)Complexity: 453.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=S(c2nc1ccc(OC)cc1n2)Cc3ncc(c(OC)c3C)C
2. InChI:InChI=1/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) 
3. InChIKey:SUBDBMMJDZJVOS-UHFFFAOYAZ

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