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| CAS No.: | 102625-64-9 |
|---|---|
| Name: | 5-Difluoromethoxy-2-{[(3,4-dimethoxy-2-pyridinyl)methyl]thio}-1H-benzimidazole |
| Molecular Structure: | |
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| Formula: | C16H15F2N3O3S |
| Molecular Weight: | 367.376 |
| Synonyms: | 1H-Benzimidazole,5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]thio]- (9CI);5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridyl)methyl]thio]-1H-benzimidazole;H 258/28;Pantoprazole sulfide;Pantoprazole thioether; |
| EINECS: | 1806241-263-5 |
| Density: | 1.43 g/cm3 |
| Melting Point: | 110-118 °C |
| Boiling Point: | 526.293 °C at 760 mmHg |
| Flash Point: | 272.1 °C |
| Appearance: | beige solid |
| PSA: | 94.56000 |
| LogP: | 3.86880 |
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Specification
This chemical is called 5-Difluoromethoxy-2-{[(3,4-dimethoxy-2-pyridinyl)methyl]thio}-1H-benzimidazole, and its CAS registry number is 102625-64-9. With the molecular formula of C16H15F2N3O3S, its product categories are Various Metabolites and Impurities; Metabolites; Pantoprazole Sodium. Additionally, it's used as a metabolite of pantoprazole, gastric pump inhibitor.
Other characteristics of the 5-Difluoromethoxy-2-{[(3,4-dimethoxy-2-pyridinyl)methyl]thio}-1H-benzimidazole can be summarised as followings: (1)ACD/LogP: 2.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 184; (6)ACD/BCF (pH 7.4): 218; (7)ACD/KOC (pH 5.5): 1378; (8)ACD/KOC (pH 7.4): 1635; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 94.56 Å2; (13)Index of Refraction: 1.623; (14)Molar Refractivity: 90.497 cm3; (15)Molar Volume: 256.499 cm3; (16)Polarizability: 35.876×10-24cm3; (17)Surface Tension: 61.869 dyne/cm; (18)Density: 1.432 g/cm3; (19)Flash Point: 272.092 °C; (20)Enthalpy of Vaporization: 80.061 kJ/mol; (21)Boiling Point: 526.293 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: FC(F)Oc3cc2c(nc(SCc1nccc(OC)c1OC)n2)cc3
2.InChI: InChI=1/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
3.InChIKey: UKILEIRWOYBGEJ-UHFFFAOYAL