5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole

• ChemBase编号: 96436
• 分子式: C16H15F2N3O3S
• 平均质量: 367.3704064
• 单一同位素质量: 367.0802188
• SMILES: n1c(c(c(cc1)OC)OC)CSc1nc2c(ccc(c2)OC(F)F)[nH]1
• Canonical SMILES: COc1c(nccc1OC)CSc1nc2c([nH]1)ccc(c2)OC(F)F
• InChI: InChI=1S/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)
• InChIKey: UKILEIRWOYBGEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole
• 别名: 5-(Difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulphanyl}-1H-benzimidazole; 5-(Difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]thio}-1H-benzimidazole; 5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]thio]-1H-benzimidazole; Pantoprazole Thioether; Pantoprazole Sulfide; 5-Difluoromethoxy-2-{[(3,4-dimethoxy-2-pyridinyl)methyl]thio}-1H-benzimidazole

登记号

• CAS号: 102625-64-9
• MDL号: MFCD07368273
• PubChem SID: 162083085
• PubChem CID: 9799341

理论计算性质

• Acid pKa: 10.611473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9966562
• LogD (pH = 7.4): 3.29709
• Log P: 3.3026543
• 摩尔折射率: 88.6803 cm^3
• 极化性: 35.27024 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Beige Solid
• 熔点: 109-115°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Harmful

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - P183020

A metabolite of Pantoprazole (P183000), an antiulcerative, gastric pump inhibitor.