3-amino-2-(2H3)methylpropanoic acid hydrochloride

• ChemBase编号: 160184
• 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-(^2H₃)methylpropanoic acid hydrochloride
• IUPAC传统名: 3-amino-2-(^2H₃)methylpropanoic acid hydrochloride
• 别名: 3-Amino-2-(methyl-d3)propanoic Acid Hydrochloride; 3-Amino-2-(methyl-d3)propanoic Acid-d3 Hydrochloride; 2-(Methyl-d3)-β-alanine-d3 Hydrochloride; (±)-3-Aminoisobutyric-d3 Acid Hydrochloride; DL-β-Aminoisobutyric-d3 Acid Hydrochloride; rac-3-Aminoisobutyric Acid-d3 Hydrochloride

登记号

• PubChem SID: 162254319
• PubChem CID: 71313267

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

详细说明

Toronto Research Chemicals - A611587

Labelled 3-Aminoisobutyric Acid (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)