2-(phosphonooxy)prop-2-enoic acid

• ChemBase编号: 1589
• 分子式: C3H5O6P
• 平均质量: 168.041961
• 单一同位素质量: 167.98237451
• SMILES: OC(=O)C(=C)OP(=O)(O)O
• Canonical SMILES: OC(=O)C(=C)OP(=O)(O)O
• InChI: InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
• InChIKey: DTBNBXWJWCWCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phosphonooxy)prop-2-enoic acid
• IUPAC传统名: phosphoenolpyruvic acid
• 别名: Phosphoenolpyruvic acid; PEP; Phosphoenolpyruvic acid; Phosphoenolpyruvate

登记号

• CAS号: 138-08-9
• PubChem SID: 46506098; 160965046
• PubChem CID: 1005
• CHEBI ID: 44897
• Chemspider ID: 980
• DrugBank ID: DB01819
• 维基百科标题: Phosphoenolpyruvic_acid

理论计算性质

JChem

• 极化表面积: 104.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 0.7594135
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.068693
• LogD (pH = 7.4): -7.721958
• Log P: -0.63957554
• 摩尔折射率: 30.1317 cm^3
• 极化性: 11.945705 Å^3

ALOGPS 2.1

• 溶解度: 1.32e+01 g/l
• Log P: -1.22
• LOG S: -1.1

详细说明

DrugBank - DB01819

• Drug Groups: experimental
• External Links: Wikipedia