4-{[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methoxy}benzoic acid

• ChemBase编号: 93660
• 分子式: C16H12F6N2O5
• 平均质量: 426.2672992
• 单一同位素质量: 426.06504081
• SMILES: n1c(cc(nc1COc1ccc(cc1)C(=O)O)OCC(F)(F)F)OCC(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(cc1)OCc1nc(OCC(F)(F)F)cc(n1)OCC(F)(F)F
• InChI: InChI=1S/C16H12F6N2O5/c17-15(18,19)7-28-12-5-13(29-8-16(20,21)22)24-11(23-12)6-27-10-3-1-9(2-4-10)14(25)26/h1-5H,6-8H2,(H,25,26)
• InChIKey: VUZZXQRZVGVSJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methoxy}benzoic acid
• IUPAC传统名: 4-{[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methoxy}benzoic acid
• 别名: 4-[4,6-Bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl)methoxyl]benzoic acid

登记号

• MDL号: MFCD07368672
• PubChem SID: 162080345
• PubChem CID: 2782655

理论计算性质

• Acid pKa: 4.3519926
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1934965
• LogD (pH = 7.4): 1.430818
• Log P: 4.369968
• 摩尔折射率: 85.0186 cm^3
• 极化性: 31.039267 Å^3
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Corrosive/Irritant