4-methyl-2-(trifluoromethyl)pyrimidine-5-carboxylic acid

• ChemBase编号: 29831
• 分子式: C7H5F3N2O2
• 平均质量: 206.1220096
• 单一同位素质量: 206.03031207
• SMILES: c1(nc(c(cn1)C(=O)O)C)C(F)(F)F
• Canonical SMILES: OC(=O)c1cnc(nc1C)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O2/c1-3-4(5(13)14)2-11-6(12-3)7(8,9)10/h2H,1H3,(H,13,14)
• InChIKey: BURXOXYGSJVOBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
• 别名: 4-Methyl-2-(trifluoromethyl)pyrimidine-5-carboxylic acid

登记号

• CAS号: 306960-74-7
• MDL号: MFCD11100557
• PubChem SID: 160993138
• PubChem CID: 10512447

理论计算性质

• Acid pKa: 3.6172094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48775867
• LogD (pH = 7.4): -1.9831465
• Log P: 1.3922626
• 摩尔折射率: 40.2046 cm^3
• 极化性: 14.259952 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%