3-amino-2-methyl-2-(pyridin-4-ylmethyl)propanoic acid dihydrochloride

• ChemBase编号: 242141
• 分子式: C10H16Cl2N2O2
• 平均质量: 267.15224
• 单一同位素质量: 266.05888312
• SMILES: C(C(=O)O)(Cc1ccncc1)(CN)C.Cl.Cl
• Canonical SMILES: NCC(C(=O)O)(Cc1ccncc1)C.Cl.Cl
• InChI: InChI=1S/C10H14N2O2.2ClH/c1-10(7-11,9(13)14)6-8-2-4-12-5-3-8;;/h2-5H,6-7,11H2,1H3,(H,13,14);2*1H
• InChIKey: UIXYFFZKHHRQDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-2-methyl-2-(pyridin-4-ylmethyl)propanoic acid dihydrochloride
• IUPAC传统名: 3-amino-2-methyl-2-(pyridin-4-ylmethyl)propanoic acid dihydrochloride
• 别名: 3-amino-2-methyl-2-(pyridin-4-ylmethyl)propanoic acid dihydrochloride

登记号

• MDL号: MFCD22565988
• PubChem SID: 164298051
• PubChem CID: 71756949

理论计算性质

• Acid pKa: 3.5153043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8337591
• LogD (pH = 7.4): -1.715726
• Log P: -1.7163429
• 摩尔折射率: 52.3174 cm^3
• 极化性: 20.67762 Å^3
• 极化表面积: 76.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -2.364

产品相关信息

• 纯度: 95%