3-amino-2-methylpropanoic acid hydrochloride

• ChemBase编号: 160183
• 分子式: C4H10ClNO2
• 平均质量: 139.5807
• 单一同位素质量: 139.04000625
• SMILES: NCC(C)C(=O)O.Cl
• Canonical SMILES: CC(C(=O)O)CN.Cl
• InChI: InChI=1S/C4H9NO2.ClH/c1-3(2-5)4(6)7;/h3H,2,5H2,1H3,(H,6,7);1H
• InChIKey: CGGBOMJVYQTWRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-2-methylpropanoic acid hydrochloride
• IUPAC传统名: (+)-β-aminoisobutyric acid hydrochloride
• 别名: 3-Amino-2-methylpropanoic Acid Hydrate; 3-Amino-2-methylpropanoic Acid Hydrochloride; 2-Methyl-β-alanine Hydrochloride; (±)-3-Aminoisobutyric Acid Hydrochloride; DL-β-Aminoisobutyric Acid Hydrochloride; rac-3-Aminoisobutyric Acid Hydrochloride; 3-amino-2-methylpropanoic acid hydrochloride

登记号

• CAS号: 28267-25-6
• MDL号: MFCD05863636
• PubChem SID: 162254318
• PubChem CID: 12558719

理论计算性质

• Acid pKa: 4.174954
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6465561
• LogD (pH = 7.4): -2.6306484
• Log P: -2.6306787
• 摩尔折射率: 25.2773 cm^3
• 极化性: 10.177998 Å^3
• 极化表面积: 63.32 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: 130 - 132°C
• 疏水性(logP): -2.834

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - A611585

Substituted β-alanines. Used for preparation and isolation of D(-)-β-aminoisobutyric acid.

参考文献

• Kakimoto, Y., et al.: J. Biol. Chem., 236, 3288 (1961)