2-(3-chlorophenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

• ChemBase编号: 124276
• 分子式: C11H7ClN2O3
• 平均质量: 250.63788
• 单一同位素质量: 250.01451977
• SMILES: c1(c(=O)[nH]c(nc1)c1cc(Cl)ccc1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)c1ncc(c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C11H7ClN2O3/c12-7-3-1-2-6(4-7)9-13-5-8(11(16)17)10(15)14-9/h1-5H,(H,16,17)(H,13,14,15)
• InChIKey: CIODLTDRXGCVMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
• IUPAC传统名: 2-(3-chlorophenyl)-4-oxo-3H-pyrimidine-5-carboxylic acid
• 别名: 2-(3-chlorophenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

登记号

• PubChem SID: 162218629
• PubChem CID: 28665143

理论计算性质

• Acid pKa: 3.3968363
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.55423075
• LogD (pH = 7.4): -1.8674195
• Log P: 1.5363783
• 摩尔折射率: 60.8993 cm^3
• 极化性: 22.980774 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