2-(carboxymethyl)-1,4-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 119132
• 分子式: C9H11NO4
• 平均质量: 197.18794
• 单一同位素质量: 197.06880784
• SMILES: c1(c(c(cn1C)C)C(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1n(C)cc(c1C(=O)O)C
• InChI: InChI=1S/C9H11NO4/c1-5-4-10(2)6(3-7(11)12)8(5)9(13)14/h4H,3H2,1-2H3,(H,11,12)(H,13,14)
• InChIKey: FASPXTNRUAOAGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carboxymethyl)-1,4-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 2-(carboxymethyl)-1,4-dimethylpyrrole-3-carboxylic acid
• 别名: 2-(carboxymethyl)-1,4-dimethyl-1H-pyrrole-3-carboxylic acid

登记号

• PubChem SID: 162107328
• PubChem CID: 118465

理论计算性质

• Acid pKa: 3.2290893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3722172
• LogD (pH = 7.4): -5.3387065
• Log P: 1.0055597
• 摩尔折射率: 49.196 cm^3
• 极化性: 18.21424 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true