4-(trifluoromethyl)pyrimidine-2-carboxylic acid

• ChemBase编号: 262988
• 分子式: C6H3F3N2O2
• 平均质量: 192.0954296
• 单一同位素质量: 192.01466201
• SMILES: n1c(C(=O)O)nccc1C(F)(F)F
• Canonical SMILES: OC(=O)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C6H3F3N2O2/c7-6(8,9)3-1-2-10-4(11-3)5(12)13/h1-2H,(H,12,13)
• InChIKey: RYIFBKCEVLTAOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(trifluoromethyl)pyrimidine-2-carboxylic acid
• IUPAC传统名: 4-(trifluoromethyl)pyrimidine-2-carboxylic acid
• 别名: 4-(trifluoromethyl)pyrimidine-2-carboxylic acid

登记号

• MDL号: MFCD09802250
• PubChem SID: 164318898
• PubChem CID: 25324146

理论计算性质

• Acid pKa: -1.2643273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5618987
• LogD (pH = 7.4): -2.0024526
• Log P: 1.5786477
• 摩尔折射率: 35.2411 cm^3
• 极化性: 12.584736 Å^3
• 极化表面积: 63.08 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

• 疏水性(logP): 0.996

产品相关信息

• 纯度: 95%