3-(3-chloro-4-fluorophenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

• ChemBase编号: 114461
• 分子式: C11H6ClFN2O4
• 平均质量: 284.6277432
• 单一同位素质量: 284.00001258
• SMILES: n1(c(=O)c(c[nH]c1=O)C(=O)O)c1cc(c(cc1)F)Cl
• Canonical SMILES: Clc1cc(ccc1F)n1c(=O)[nH]cc(c1=O)C(=O)O
• InChI: InChI=1S/C11H6ClFN2O4/c12-7-3-5(1-2-8(7)13)15-9(16)6(10(17)18)4-14-11(15)19/h1-4H,(H,14,19)(H,17,18)
• InChIKey: NUTUXZQYAIADHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-4-fluorophenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
• IUPAC传统名: 1-(3-chloro-4-fluorophenyl)-2,6-dioxo-3H-pyrimidine-5-carboxylic acid
• 别名: 3-(3-chloro-4-fluorophenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

登记号

• MDL号: MFCD21091645
• PubChem SID: 162099744
• PubChem CID: 52903506

理论计算性质

• Acid pKa: 2.5538785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4867493
• LogD (pH = 7.4): -2.1494665
• Log P: 1.3603332
• 摩尔折射率: 61.7391 cm^3
• 极化性: 23.395826 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.094

产品相关信息

• 纯度: 95%