sodium (2S)-3-hydroxy-2-methylpropanoate

• ChemBase编号: 153915
• 分子式: C4H7NaO3
• 平均质量: 126.08635
• 单一同位素质量: 126.02928837
• SMILES: C[C@@H](CO)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)[C@H](CO)C.[Na+]
• InChI: InChI=1S/C4H8O3.Na/c1-3(2-5)4(6)7;/h3,5H,2H2,1H3,(H,6,7);/q;+1/p-1/t3-;/m0./s1
• InChIKey: RBJZIQZDAZLXEK-DFWYDOINSA-M

名称和登记号

名称

• IUPAC标准名: sodium (2S)-3-hydroxy-2-methylpropanoate
• IUPAC传统名: sodium (S)-3-hydroxyisobutyrate
• 别名: (S)-β-Hydroxy-isobutyric acid sodium salt; (S)-3-Hydroxy-2-methylpropionic acid sodium salt; S-HIBA; Sodium (S)-3-hydroxy-2-methylpropionate; Sodium (S)-β-hydroxyisobutyrate

登记号

• MDL号: MFCD17215930
• PubChem SID: 162248054
• PubChem CID: 71311758

理论计算性质

• Acid pKa: 4.3653383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4242473
• LogD (pH = 7.4): -3.1750724
• Log P: -0.26059476
• 摩尔折射率: 34.4569 cm^3
• 极化性: 9.2274685 Å^3
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥96.0%; ≥96.0% (GC)
• 光学纯度: enantiomeric excess: ≥98.0%
• 主要成分: sodium, 17.5-19.0%
• Empirical Formula (Hill Notation): C4H7NaO3

详细说明

Sigma Aldrich - 16842

Biochem/physiol Actions
Metabolite in valine, leucine and isoleucine degradation, a reactant of enzymes 3-hydroxyisobutyrate dehydrogenase (EC: 1.1.1.31), 3-hydroxyacyl-CoA dehydrogenase (EC: 1.1.1.35) and 3-hydroxyisobutyryl-CoA hydrolase (EC: 3.1.2.4). Enantiomeric ratio can be used in diagnosis of metabolic diseases, e.g. 3-hydroxyisobutyric aciduria1.