2-(4-fluorophenyl)-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid

• ChemBase编号: 258479
• 分子式: C13H11FN2O2S
• 平均质量: 278.3020432
• 单一同位素质量: 278.05252682
• SMILES: n1c(c(c(nc1c1ccc(cc1)F)C)C(=O)O)SC
• Canonical SMILES: CSc1nc(nc(c1C(=O)O)C)c1ccc(cc1)F
• InChI: InChI=1S/C13H11FN2O2S/c1-7-10(13(17)18)12(19-2)16-11(15-7)8-3-5-9(14)6-4-8/h3-6H,1-2H3,(H,17,18)
• InChIKey: IQXVFZACALMJHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid
• IUPAC传统名: 2-(4-fluorophenyl)-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid
• 别名: 2-(4-fluorophenyl)-4-methyl-6-(methylthio)pyrimidine-5-carboxylic acid

登记号

• MDL号: MFCD09045855
• PubChem SID: 164314389
• PubChem CID: 16773499

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 3.6385512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7008481
• LogD (pH = 7.4): 0.2182816
• Log P: 3.4478586
• 摩尔折射率: 83.2699 cm^3
• 极化性: 27.506147 Å^3
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 3

分子性质

理化性质

• 熔点: 231 - 233°C
• 疏水性(logP): 2.68

产品相关信息

• 纯度: 95%