ethyl 4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylate

• ChemBase编号: 9936
• 分子式: C13H10F3NO4
• 平均质量: 301.2180096
• 单一同位素质量: 301.05619247
• SMILES: c1(ccc2c(c1)c(c(cn2)C(=O)OCC)O)OC(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cc(cc2)OC(F)(F)F
• InChI: InChI=1S/C13H10F3NO4/c1-2-20-12(19)9-6-17-10-4-3-7(21-13(14,15)16)5-8(10)11(9)18/h3-6H,2H2,1H3,(H,17,18)
• InChIKey: FLAKCZOPSFMNJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylate
• 别名: Ethyl 4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylate; Ethyl 4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylate 97%

登记号

• CAS号: 175203-85-7
• MDL号: MFCD00219847
• PubChem SID: 160973243
• PubChem CID: 723202

理论计算性质

• Acid pKa: 10.466586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2686696
• LogD (pH = 7.4): 4.2683654
• Log P: 4.2687316
• 摩尔折射率: 61.8044 cm^3
• 极化性: 25.712795 Å^3
• 极化表面积: 68.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 297-305°C; 297-305(dec.)°C

安全信息

• 保存注意事项: Irritant
• TSCA收录: false

产品相关信息

• 纯度: 98%