CAS No.119141-89-8,OMEPRAZOLE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	119141-89-8
Name:	OMEPRAZOLE
Article Data:	41

Formula:	C₁₇H₁₉N₃O₃S
Molecular Weight:	345.422
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;
EINECS:	201-212-8
Density:	1.37 g/cm³
Boiling Point:	600 °C at 760 mmHg
Flash Point:	316.7 °C
Solubility:	H₂O: 0.5 mg/mL
Appearance:	white solid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	96.31000
LogP:	3.76540

Synthetic route

: 73590-85-9
omeprazole sulfide

: 119141-89-8
(R)-omeprazole

Conditions

Conditions	Yield
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

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

: omeprazole sodium

: 119141-89-8
(R)-omeprazole

Conditions

Conditions	Yield
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

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-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

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; 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;

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; 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;

...Expand

: 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.;

: 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

: 3C8H8O3*C8H14O6*C12H28O4Ti*C17H19N3O3S

: 119141-89-8
(R)-omeprazole

Conditions

Conditions	Yield
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

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;

: omeprazole sodium

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

B: 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℃; 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

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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