2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid

• ChemBase编号: 309049
• 分子式: C6H6N2O3
• 平均质量: 154.12344
• 单一同位素质量: 154.03784206
• SMILES: c1(c(=O)[nH]cnc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cnc[nH]c1=O
• InChI: InChI=1S/C6H6N2O3/c9-5(10)1-4-2-7-3-8-6(4)11/h2-3H,1H2,(H,9,10)(H,7,8,11)
• InChIKey: GSEPESYJQWQJCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid
• IUPAC传统名: (4-oxo-3H-pyrimidin-5-yl)acetic acid
• 别名: (6-oxo-1,6-dihydro-5-pyrimidinyl)acetic acid

登记号

• MDL号: MFCD19981856

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6485493
• LogD (pH = 7.4): -4.2579045
• Log P: -1.0379052
• 摩尔折射率: 35.4827 cm^3
• 极化性: 13.418496 Å^3
• 极化表面积: 78.76 Å^2