5-chloro-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylic acid

• ChemBase编号: 95767
• 分子式: C9H3ClF3NO2S
• 平均质量: 281.6388296
• 单一同位素质量: 280.95251168
• SMILES: s1cc(c2c1c(cc(n2)Cl)C(F)(F)F)C(=O)O
• Canonical SMILES: Clc1cc(c2c(n1)c(cs2)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C9H3ClF3NO2S/c10-5-1-4(9(11,12)13)7-6(14-5)3(2-17-7)8(15)16/h1-2H,(H,15,16)
• InChIKey: YFIHRSIOWDECJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylic acid
• IUPAC传统名: 5-chloro-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylic acid
• 别名: 5-chloro-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylic acid

登记号

• MDL号: MFCD00728701
• PubChem SID: 162082416
• PubChem CID: 2780358

理论计算性质

• Acid pKa: 3.573743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4564235
• LogD (pH = 7.4): 0.025078524
• Log P: 3.3771017
• 摩尔折射率: 55.9652 cm^3
• 极化性: 21.341492 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true