ethyl 4-hydroxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylate

• ChemBase编号: 814190
• 分子式: C10H7F6NO3
• 平均质量: 303.1578992
• 单一同位素质量: 303.03301241
• SMILES: O(C(=O)c1c(cc(nc1C(F)(F)F)C(F)(F)F)O)CC
• Canonical SMILES: CCOC(=O)c1c(O)cc(nc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H7F6NO3/c1-2-20-8(19)6-4(18)3-5(9(11,12)13)17-7(6)10(14,15)16/h3H,2H2,1H3,(H,17,18)
• InChIKey: VMZLKLJYTHETMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylate
• 别名: ethyl 4-hydroxy-2,6-bis(trifluoromethyl)nicotinate

登记号

• CAS号: 104231-88-1

理论计算性质

• Acid pKa: 9.490247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9896474
• LogD (pH = 7.4): 3.9862692
• Log P: 3.9896905
• 摩尔折射率: 53.8593 cm^3
• 极化性: 19.485912 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%