5-(6-hydroxy-5-methylpyridin-3-yl)thiophene-2-carboxylic acid

• ChemBase编号: 113969
• 分子式: C11H9NO3S
• 平均质量: 235.25906
• 单一同位素质量: 235.03031415
• SMILES: s1c(c2cc(c(nc2)O)C)ccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)c1cnc(c(c1)C)O
• InChI: InChI=1S/C11H9NO3S/c1-6-4-7(5-12-10(6)13)8-2-3-9(16-8)11(14)15/h2-5H,1H3,(H,12,13)(H,14,15)
• InChIKey: DIIWPABHGARQDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-hydroxy-5-methylpyridin-3-yl)thiophene-2-carboxylic acid
• IUPAC传统名: 5-(6-hydroxy-5-methylpyridin-3-yl)thiophene-2-carboxylic acid
• 别名: 5-(6-Hydroxy-5-methylpyridin-3-yl)thiophene-2-carboxylic acid

登记号

• MDL号: MFCD05885514
• PubChem SID: 162098851
• PubChem CID: 2052648

理论计算性质

• Acid pKa: 3.373844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6334165
• LogD (pH = 7.4): -0.6420484
• Log P: 2.5518973
• 摩尔折射率: 60.3031 cm^3
• 极化性: 23.774403 Å^3
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.285

产品相关信息

• 纯度: 95+%