ethyl 8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase编号: 90109
• 分子式: C13H13NO4
• 平均质量: 247.24662
• 单一同位素质量: 247.0844579
• SMILES: [nH]1cc(c(=O)c2cccc(c12)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c2c(c1=O)cccc2OC
• InChI: InChI=1S/C13H13NO4/c1-3-18-13(16)9-7-14-11-8(12(9)15)5-4-6-10(11)17-2/h4-7H,3H2,1-2H3,(H,14,15)
• InChIKey: HCYNWEIHLHVPEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC传统名: ethyl 8-methoxy-4-oxo-1H-quinoline-3-carboxylate
• 别名: Ethyl 4-hydroxy-8-methoxyquinoline-3-carboxylate; Ethyl 1,4-dihydro-8-methoxy-4-oxoquinoline-3-carboxylate; 8-Methoxy-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid ethyl ester; Ethyl 8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate

登记号

• CAS号: 71082-34-3; 27568-04-3
• MDL号: MFCD01829412
• PubChem SID: 162076964
• PubChem CID: 304556

理论计算性质

• Acid pKa: 5.6864867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9116778
• LogD (pH = 7.4): 0.94711107
• Log P: 2.1155372
• 摩尔折射率: 67.0739 cm^3
• 极化性: 24.911745 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.47

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95+%