2-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-1-olate

• ChemBase编号: 172217
• 分子式: C16H14F3N3O2S
• 平均质量: 369.3614696
• 单一同位素质量: 369.07588236
• SMILES: c1cccc2c1[nH]c(n2)SCc1c(c(cc[n+]1[O-])OCC(F)(F)F)C
• Canonical SMILES: [O-][n+]1ccc(c(c1CSc1nc2c([nH]1)cccc2)C)OCC(F)(F)F
• InChI: InChI=1S/C16H14F3N3O2S/c1-10-13(22(23)7-6-14(10)24-9-16(17,18)19)8-25-15-20-11-4-2-3-5-12(11)21-15/h2-7H,8-9H2,1H3,(H,20,21)
• InChIKey: LGJKGASGASPHLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-1-olate
• IUPAC传统名: 2-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-1-olate
• 别名: 2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]thio]-1H-benzimidazole N-Oxide; 2-[[[4-(2,2,2-Trifluoroethoxy)-3-methyl-1-oxopyridin-2-yl]methyl]sulfanyl]-1H-benzimidazole; Lansoprazole Sulfide N-Oxide

登记号

• CAS号: 163119-30-0
• PubChem SID: 164228127
• PubChem CID: 11326133

理论计算性质

• Acid pKa: 10.420717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2865405
• LogD (pH = 7.4): 3.306732
• Log P: 3.307364
• 摩尔折射率: 90.3496 cm^3
• 极化性: 34.0678 Å^3
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 213-215°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - L175045

Used in the preparation of Lansoprazole and its metabolite and impurities.

参考文献

• Reddy, G. et al.; Synthetic Commun. 38, 3477 (2008)