6-(3-methylpiperazin-1-yl)pyridine-3-carboxylic acid

• ChemBase编号: 73634
• 分子式: C11H15N3O2
• 平均质量: 221.2557
• 单一同位素质量: 221.11642674
• SMILES: N1(c2ccc(cn2)C(=O)O)CC(C)NCC1
• Canonical SMILES: CC1NCCN(C1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C11H15N3O2/c1-8-7-14(5-4-12-8)10-3-2-9(6-13-10)11(15)16/h2-3,6,8,12H,4-5,7H2,1H3,(H,15,16)
• InChIKey: UMKVSPPNHLWAEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-methylpiperazin-1-yl)pyridine-3-carboxylic acid
• IUPAC传统名: 6-(3-methylpiperazin-1-yl)pyridine-3-carboxylic acid
• 别名: 6-(3-Methylpiperazin-1-yl)pyridine-3-carboxylic acid; 3-Carboxy-6-(3-methylpiperazin-1-yl)pyridine; 1-(5-Carboxypyridin-2-yl)-3-methylpiperazine; 6-(3-Methylpiperazin-1-yl)nicotinic acid

登记号

• CAS号: 889957-83-9
• MDL号: MFCD06245475
• PubChem SID: 162038553
• PubChem CID: 2771798

理论计算性质

• Acid pKa: 1.8727697
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5270045
• LogD (pH = 7.4): -1.4872895
• Log P: -1.4807998
• 摩尔折射率: 61.0736 cm^3
• 极化性: 22.920143 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