CAS No.176219-04-8,5-METHOXY-2-[((4-METHOXY-3,5-DIMETHYL-1-OXIDO-2-PYRIDINYL)METHYL)SULFINYL]-BENZIMIDAZOLE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	176219-04-8
Name:	5-METHOXY-2-[((4-METHOXY-3,5-DIMETHYL-1-OXIDO-2-PYRIDINYL)METHYL)SULFINYL]-BENZIMIDAZOLE

Formula:	C₁₇H₁₉N₃O₄S
Molecular Weight:	361.422
Synonyms:	1H-Benzimidazole,5-methoxy-2-[[(4-methoxy-3,5-dimethyl-1-oxido-2-pyridinyl)methyl]sulfinyl]-(9CI);
Density:	1.407 g/cm³
Melting Point:	173-175°C
Boiling Point:	697.478 °C at 760 mmHg
Flash Point:	375.622 °C
Safety:	24/25
PSA:	108.88000
LogP:	3.79890

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Specification

The 1H-Benzimidazole, 6-methoxy-2-[[(4-methoxy-3, 5-dimethyl-1-oxido-2-pyridinyl)methyl]sulfinyl]-, with the CAS registry number 176219-04-8, is also known as 1H-Benzimidazole, 5-methoxy-2-[[(4-methoxy-3, 5-dimethyl-1-oxido-2-pyridinyl)methyl]sulfinyl]- (9CI). It belongs to the product categories of Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals; Sulfur & Selenium Compounds. This chemical's molecular formula is C₁₇H₁₉N₃O₄S and molecular weight is 361.42. What's more, its systematic name is 6-Methoxy-2-[(4-methoxy-3, 5-dimethyl-1-oxido-pyridin-1-ium-2-yl)methylsulfinyl]-1H-benzimidazole. In addition, it is a metabolite of Omeprazole.

Physical properties about 1H-Benzimidazole, 6-methoxy-2-[[(4-methoxy-3, 5-dimethyl-1-oxido-2-pyridinyl)methyl]sulfinyl]- are: (1)ACD/LogP: 0.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 27; (8)ACD/KOC (pH 7.4): 27; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 108.88 Å²; (13)Index of Refraction: 1.662; (14)Molar Refractivity: 94.978 cm³; (15)Molar Volume: 256.808 cm³; (16)Polarizability: 37.652×10^-24 cm³; (17)Surface Tension: 55.067 dyne/cm; (18)Density: 1.407 g/cm³; (19)Flash Point: 375.622 °C; (20)Enthalpy of Vaporization: 102.134 kJ/mol; (21)Boiling Point: 697.478 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cc1c[n+](c(c(c1OC)C)CS(=O)c2[nH]c3cc(ccc3n2)OC)[O-]
(2) InChI: InChI=1/C17H19N3O4S/c1-10-8-20(21)15(11(2)16(10)24-4)9-25(22)17-18-13-6-5-12(23-3)7-14(13)19-17/h5-8H,9H2,1-4H3,(H,18,19)
(3) InChIKey: QZVDQETYNOBUPJ-UHFFFAOYAJ