5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6H,7H-thieno[3,2-c]pyridin-5-ium bromide

• ChemBase编号: 164517
• 分子式: C16H15BrClNO2S
• 平均质量: 400.7178
• 单一同位素质量: 398.96953941
• SMILES: c1ccc(c(c1)C([N+]1=Cc2c(CC1)scc2)C(=O)OC)Cl.[Br-]
• Canonical SMILES: COC(=O)C(c1ccccc1Cl)[N+]1=Cc2c(CC1)scc2.[Br-]
• InChI: InChI=1S/C16H15ClNO2S.BrH/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;/h2-5,7,9-10,15H,6,8H2,1H3;1H/q+1;/p-1
• InChIKey: KEWLMQVQNGJIKW-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6H,7H-thieno[3,2-c]pyridin-5-ium bromide
• IUPAC传统名: 5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6H,7H-thieno[3,2-c]pyridin-5-ium bromide
• 别名: 5-[1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydrothieno[3,2-c]pyridiniumBromide

登记号

• PubChem SID: 162258652
• PubChem CID: 71314783

理论计算性质

• Acid pKa: 17.7571
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.52274084
• LogD (pH = 7.4): 0.52274084
• Log P: 0.52274084
• 摩尔折射率: 96.0337 cm^3
• 极化性: 32.47327 Å^3
• 极化表面积: 29.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C378365

One of the unknown impurities generated during the accelerated stability storage of Clopidogrel bisulfate tablets. Clopidogrel impurity.

参考文献

• Gomez, Y., et al.: J. Pharm. Biomed. Anal., 34, 341 (2004)
• Ksycinska, H., et al.: J. Pharm. Biomed. Anal., 41, 533 (2004)