5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ium-5-olate

• ChemBase编号: 178641
• 分子式: C14H14ClNOS
• 平均质量: 279.78506
• 单一同位素质量: 279.04846275
• SMILES: c1ccc(c(c1)Cl)C[N+]1(Cc2c(CC1)scc2)[O-]
• Canonical SMILES: Clc1ccccc1C[N+]1([O-])CCc2c(C1)ccs2
• InChI: InChI=1S/C14H14ClNOS/c15-13-4-2-1-3-11(13)9-16(17)7-5-14-12(10-16)6-8-18-14/h1-4,6,8H,5,7,9-10H2
• InChIKey: YEICEJCPALKCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ium-5-olate
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-4H,6H,7H-thieno[3,2-c]pyridin-5-ium-5-olate
• 别名: 5-[(2-Chlorophenyl)methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine 5-Oxide; Ticlopidine N-Oxide

登记号

• CAS号: 79923-55-0
• PubChem SID: 164234551
• PubChem CID: 71752573

理论计算性质

• Acid pKa: 19.407255
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.071553
• LogD (pH = 7.4): 3.0715551
• Log P: 3.0715551
• 摩尔折射率: 76.3729 cm^3
• 极化性: 28.739073 Å^3
• 极化表面积: 26.88 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 - T438340

A metabolite of the platelet aggregation inhibitor Ticlopidine (T438325).

参考文献

• Tuong, A. et al.: Eur. J. Drug Metab. Pharmacokin, 6, 91 (1981)
• Dalvie, D. et al.: Drug Metab. Disp., 32, 49 (1981)