5-chloro-6-(pyrrolidin-1-yl)pyridine-3-carboxylic acid

• ChemBase编号: 123203
• 分子式: C10H11ClN2O2
• 平均质量: 226.65954
• 单一同位素质量: 226.05090528
• SMILES: c1(ncc(C(=O)O)cc1Cl)N1CCCC1
• Canonical SMILES: Clc1cc(cnc1N1CCCC1)C(=O)O
• InChI: InChI=1S/C10H11ClN2O2/c11-8-5-7(10(14)15)6-12-9(8)13-3-1-2-4-13/h5-6H,1-4H2,(H,14,15)
• InChIKey: HDCDDGUJIBDWJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-(pyrrolidin-1-yl)pyridine-3-carboxylic acid
• IUPAC传统名: 5-chloro-6-(pyrrolidin-1-yl)pyridine-3-carboxylic acid
• 别名: 5-chloro-6-(pyrrolidin-1-yl)nicotinic acid

登记号

• PubChem SID: 162217556
• PubChem CID: 28399932

理论计算性质

• Acid pKa: 1.8874063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4151321
• LogD (pH = 7.4): -1.1142923
• Log P: 1.2315569
• 摩尔折射率: 58.2452 cm^3
• 极化性: 21.50731 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true