ethyl 5-chloro-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase编号: 90107
• 分子式: C13H12ClNO3
• 平均质量: 265.69228
• 单一同位素质量: 265.05057093
• SMILES: [nH]1cc(c(=O)c2c(ccc(c12)C)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c2c(c1=O)c(Cl)ccc2C
• InChI: InChI=1S/C13H12ClNO3/c1-3-18-13(17)8-6-15-11-7(2)4-5-9(14)10(11)12(8)16/h4-6H,3H2,1-2H3,(H,15,16)
• InChIKey: WTKGYGUNJMKMLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-chloro-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC传统名: ethyl 5-chloro-8-methyl-4-oxo-1H-quinoline-3-carboxylate
• 别名: Ethyl 5-chloro-4-hydroxy-8-methylquinoline-3-carboxylate; Ethyl 5-chloro-1,4-dihydro-8-methyl-4-oxoquinoline-3-carboxylate

登记号

• MDL号: MFCD06009651
• PubChem SID: 162076962
• PubChem CID: 612975

理论计算性质

• Acid pKa: 5.8426375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2377355
• LogD (pH = 7.4): 2.2683008
• Log P: 3.3906744
• 摩尔折射率: 70.4567 cm^3
• 极化性: 26.053295 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant