2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

• ChemBase编号: 124282
• 分子式: C8H8N2O3
• 平均质量: 180.16072
• 单一同位素质量: 180.05349213
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C8H8N2O3/c11-7-5(8(12)13)3-9-6(10-7)4-1-2-4/h3-4H,1-2H2,(H,12,13)(H,9,10,11)
• InChIKey: MXHHAGWGXAVVGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
• IUPAC传统名: 2-cyclopropyl-4-oxo-3H-pyrimidine-5-carboxylic acid
• 别名: 2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid; 2-cyclopropyl-6-oxo-1,6-dihydro-5-pyrimidinecarboxylic acid

登记号

• CAS号: 1219561-35-9
• MDL号: MFCD18178868
• PubChem SID: 162218635
• PubChem CID: 49652006

理论计算性质

• Acid pKa: 3.7206964
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.920953
• LogD (pH = 7.4): -3.4452784
• Log P: -0.14204465
• 摩尔折射率: 42.8232 cm^3
• 极化性: 16.343899 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true