3-hydroxy-2-oxopropanoic acid

• ChemBase编号: 2660
• 分子式: C3H4O4
• 平均质量: 104.06146
• 单一同位素质量: 104.01095861
• SMILES: OCC(=O)C(=O)O
• Canonical SMILES: OCC(=O)C(=O)O
• InChI: InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)
• InChIKey: HHDDCCUIIUWNGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-oxopropanoic acid
• IUPAC传统名: 3-hydroxypyruvic acid; β-hydroxypyruvate
• 别名: 3-Hydroxypyruvic Acid; Hydroxypyruvate; Hydroxypyruvic acid

登记号

• CAS号: 1113-60-6
• PubChem SID: 160966109; 46508098
• PubChem CID: 964
• CHEBI ID: 30841
• Chemspider ID: 939
• DrugBank ID: DB02951
• KEGG ID: C00168
• 维基百科标题: Hydroxypyruvic_acid

理论计算性质

JChem

• Acid pKa: 2.5681386
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5859387
• LogD (pH = 7.4): -4.2597237
• Log P: -0.75137407
• 摩尔折射率: 19.6919 cm^3
• 极化性: 7.764196 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.43
• LOG S: 0.3
• 溶解度: 2.09e+02 g/l

详细说明

DrugBank - DB02951

Drug information: experimental