3-methyl-2-[(pyridin-3-ylmethyl)amino]butanoic acid dihydrochloride

• ChemBase编号: 258801
• 分子式: C11H18Cl2N2O2
• 平均质量: 281.17882
• 单一同位素质量: 280.07453319
• SMILES: N(C(C(=O)O)C(C)C)Cc1cnccc1.Cl.Cl
• Canonical SMILES: CC(C(C(=O)O)NCc1cccnc1)C.Cl.Cl
• InChI: InChI=1S/C11H16N2O2.2ClH/c1-8(2)10(11(14)15)13-7-9-4-3-5-12-6-9;;/h3-6,8,10,13H,7H2,1-2H3,(H,14,15);2*1H
• InChIKey: WIDGHMKRVKHQNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-[(pyridin-3-ylmethyl)amino]butanoic acid dihydrochloride
• IUPAC传统名: 3-methyl-2-[(pyridin-3-ylmethyl)amino]butanoic acid dihydrochloride
• 别名: 3-methyl-2-[(pyridin-3-ylmethyl)amino]butanoic acid dihydrochloride

登记号

• MDL号: MFCD11798841
• PubChem SID: 164314711
• PubChem CID: 42935499

理论计算性质

• Acid pKa: 1.6723772
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2249846
• LogD (pH = 7.4): -1.2249645
• Log P: -1.2237203
• 摩尔折射率: 56.7232 cm^3
• 极化性: 22.514086 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 221 - 223°C
• 疏水性(logP): -2.299

产品相关信息

• 纯度: 95%