2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]acetic acid

• ChemBase编号: 803804
• 分子式: C8H4F6N2O2
• 平均质量: 274.1199792
• 单一同位素质量: 274.0176967
• SMILES: C(C(=O)O)c1nc(cc(n1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(=O)Cc1nc(cc(n1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H4F6N2O2/c9-7(10,11)3-1-4(8(12,13)14)16-5(15-3)2-6(17)18/h1H,2H2,(H,17,18)
• InChIKey: YFLMPSIOWGCLPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]acetic acid
• IUPAC传统名: [4,6-bis(trifluoromethyl)pyrimidin-2-yl]acetic acid
• 别名: [4,6-BIS(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]ACETIC ACID

理论计算性质

• Acid pKa: 2.5474112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05738563
• LogD (pH = 7.4): -0.6472423
• Log P: 2.9205725
• 摩尔折射率: 44.8942 cm^3
• 极化性: 16.14766 Å^3
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%