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

• ChemBase编号: 73619
• 分子式: C10H12ClN3O2
• 平均质量: 241.67418
• 单一同位素质量: 241.06180432
• SMILES: n1cc(cc(c1N1CCNCC1)Cl)C(=O)O
• Canonical SMILES: Clc1cc(cnc1N1CCNCC1)C(=O)O
• InChI: InChI=1S/C10H12ClN3O2/c11-8-5-7(10(15)16)6-13-9(8)14-3-1-12-2-4-14/h5-6,12H,1-4H2,(H,15,16)
• InChIKey: YWIMUHQNVJTAKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-(piperazin-1-yl)pyridine-3-carboxylic acid
• IUPAC传统名: 5-chloro-6-(piperazin-1-yl)pyridine-3-carboxylic acid
• 别名: 5-Chloro-6-(piperazin-1-yl)pyridine-3-carboxylic acid; 3-Carboxy-5-chloro-6-(piperazin-1-yl)pyridine; 1-(5-Carboxy-3-chloropyridin-2-yl)piperazine; 5-Chloro-6-(piperazin-1-yl)nicotinic acid

登记号

• CAS号: 889953-74-6
• MDL号: MFCD06245471
• PubChem SID: 162038538
• PubChem CID: 2771794

理论计算性质

• Acid pKa: 3.752077
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2929238
• LogD (pH = 7.4): -1.3035628
• Log P: -1.2890446
• 摩尔折射率: 61.4596 cm^3
• 极化性: 23.036001 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant