ethyl 4-hydroxy-6,7-bis(2-methylpropoxy)quinoline-3-carboxylate

• ChemBase编号: 179729
• 分子式: C20H27NO5
• 平均质量: 361.43208
• 单一同位素质量: 361.18892297
• SMILES: c1(c(c2c(nc1)cc(c(c2)OCC(C)C)OCC(C)C)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cc(c(c2)OCC(C)C)OCC(C)C
• InChI: InChI=1S/C20H27NO5/c1-6-24-20(23)15-9-21-16-8-18(26-11-13(4)5)17(25-10-12(2)3)7-14(16)19(15)22/h7-9,12-13H,6,10-11H2,1-5H3,(H,21,22)
• InChIKey: LVVXOXRUTDAKFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-6,7-bis(2-methylpropoxy)quinoline-3-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-6,7-bis(2-methylpropoxy)quinoline-3-carboxylate
• 别名: Antagonal; Bonaid; Butoril; Buquinolate

登记号

• CAS号: 5486-03-3
• PubChem SID: 164235639
• PubChem CID: 21651

理论计算性质

• Acid pKa: 10.763948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.0107574
• LogD (pH = 7.4): 5.010697
• Log P: 5.010884
• 摩尔折射率: 99.1489 cm^3
• 极化性: 39.894005 Å^3
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 应用领域: Anticoccidial agent for poultry; Protozoacide

参考文献

• Spencer, C.F. et al., J. Med. Chem., 1966, 9, 934, (synth, pharmacol)
• Raines, T.V., Poultry Sci., 1968, 47, 1425, (rev)
• Egri, J. et al., Acta Chim. Acad. Sci. Hung., 1972, 73, 469; 74, 345; 351, (synth, pharmacol)
• Harris, N.D., Synthesis, 1972, 625, (synth)
• Lewis, R.J., Food Additives Handbook, Van Nostrand Reinhold International, New York, 1989, BOO632