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

• ChemBase编号: 164519
• 分子式: C14H13BrClNS
• 平均质量: 342.68172
• 单一同位素质量: 340.9640601
• SMILES: c1ccc(c(c1)C[N+]1=Cc2c(CC1)scc2)Cl.[Br-]
• Canonical SMILES: Clc1ccccc1C[N+]1=Cc2c(CC1)scc2.[Br-]
• InChI: InChI=1S/C14H13ClNS.BrH/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14;/h1-4,6,8,10H,5,7,9H2;1H/q+1;/p-1
• InChIKey: PGHPLLSKUNJJRW-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 162258654
• PubChem CID: 71314786

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 0.6869072
• LogD (pH = 7.4): 0.6869072
• Log P: 0.6869072
• 摩尔折射率: 85.4347 cm^3
• 极化性: 27.994688 Å^3
• 极化表面积: 3.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C378375

A degradation product of amorphous and polymorphic forms of Clopidogrel bisulphate under solid state stress conditions. Clopidogrel impurity.

参考文献

• Mitakos, A., et al.: J. Pharm. Biomed. Anal., 28, 431 (2002)
• Zaazaa, H., et al.: Talanta, 78, 874 (2002)