ethyl 5-cyano-6-hydroxy-2-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase编号: 96750
• 分子式: C10H7F3N2O3
• 平均质量: 260.1693896
• 单一同位素质量: 260.04087675
• SMILES: n1c(c(cc(c1C(F)(F)F)C(=O)OCC)C#N)O
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)O
• InChI: InChI=1S/C10H7F3N2O3/c1-2-18-9(17)6-3-5(4-14)8(16)15-7(6)10(11,12)13/h3H,2H2,1H3,(H,15,16)
• InChIKey: PRWYPQDZTQIQPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-cyano-6-hydroxy-2-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-cyano-6-hydroxy-2-(trifluoromethyl)pyridine-3-carboxylate
• 别名: Ethyl 5-cyano-6-hydroxy-2-(trifluoromethyl)nicotinate

登记号

• MDL号: MFCD00178796
• PubChem SID: 162083399
• PubChem CID: 2746304

理论计算性质

• Log P: 2.5265455
• 摩尔折射率: 54.2927 cm^3
• 极化性: 19.646042 Å^3
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.849335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5263546
• LogD (pH = 7.4): 2.5116398

分子性质

安全信息

• 保存注意事项: Irritant