Name: 5-HYDROXY OMEPRAZOLE
SKU: 92340-57-3

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Basic Information

Molecular Structure:
CAS No.:	92340-57-3
Name:	5-HYDROXY OMEPRAZOLE
Article Data:	3

Formula:	C₁₇H₁₉N₃O₄S
Molecular Weight:	361.422
Synonyms:	3-Pyridinemethanol,4-methoxy-6-[[(5-methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl]-5-methyl- (9CI);5-Hydroxyomeprazole;5-Methoxy-2-[[(4-methoxy-3-methyl-5-hydroxymethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole;Hydroxyomeprazole;
Density:	1.45 g/cm³
Melting Point:	144-146?C
Boiling Point:	656.3 °C at 760 mmHg
Flash Point:	350.7 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	116.54000
LogP:	2.94930

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Specification

The 5'-Hydroxyomeprazole, with the CAS registry number 92340-57-3, is also known as 5-Methoxy-2-(((4-methoxy-3-methyl-5-hydroxymethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazole. It belongs to the product categories of Various Metabolites and Impurities; Metabolites & Impurities; Sulfur & Selenium Compounds. This chemical's molecular formula is C₁₇H₁₉N₃O₄S and molecular weight is 361.41. Its IUPAC name is called [4-methoxy-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methylpyridin-3-yl]methanol. This chemical can be used as a metabolite of omeprazole.

Physical properties of 5'-Hydroxyomeprazole: (1)ACD/LogP: 0.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.52; (4)ACD/LogD (pH 7.4): 0.53; (5)ACD/BCF (pH 5.5): 1.44; (6)ACD/BCF (pH 7.4): 1.48; (7)ACD/KOC (pH 5.5): 44.78; (8)ACD/KOC (pH 7.4): 45.93; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.692; (13)Molar Refractivity: 95.55 cm³; (14)Molar Volume: 249.2 cm³; (15)Surface Tension: 85.8 dyne/cm; (16)Density: 1.45 g/cm³; (17)Flash Point: 350.7 °C; (18)Enthalpy of Vaporization: 101.54 kJ/mol; (19)Boiling Point: 656.3 °C at 760 mmHg; (20)Vapour Pressure: 4.05E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C(=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)OC)CO)OC
(2)InChI: InChI=1S/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)
(3)InChIKey: CMZHQFXXAAIBKE-UHFFFAOYSA-N