6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid dihydrochloride

• ChemBase编号: 244883
• 分子式: C11H17Cl2N3O2
• 平均质量: 294.17758
• 单一同位素质量: 293.06978216
• SMILES: n1c(N2CCN(CC2)C)cccc1C(=O)O.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)c1cccc(n1)C(=O)O.Cl.Cl
• InChI: InChI=1S/C11H15N3O2.2ClH/c1-13-5-7-14(8-6-13)10-4-2-3-9(12-10)11(15)16;;/h2-4H,5-8H2,1H3,(H,15,16);2*1H
• InChIKey: NSKHXCVTFKMCJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid dihydrochloride
• IUPAC传统名: 6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid dihydrochloride
• 别名: 6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid dihydrochloride

登记号

• MDL号: MFCD22741269
• PubChem SID: 164300793
• PubChem CID: 71757607

理论计算性质

• Acid pKa: 1.5726932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6009661
• LogD (pH = 7.4): -1.4210708
• Log P: -1.331173
• 摩尔折射率: 61.5775 cm^3
• 极化性: 22.926737 Å^3
• 极化表面积: 56.67 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

• 熔点: 239 - 241°C
• 疏水性(logP): -0.704

产品相关信息

• 纯度: 95%