ethyl 4-hydroxy-5,7-dimethylquinoline-3-carboxylate

• ChemBase编号: 239958
• 分子式: C14H15NO3
• 平均质量: 245.2738
• 单一同位素质量: 245.10519335
• SMILES: c1(c(c2c(nc1)cc(cc2C)C)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)c(C)cc(c2)C
• InChI: InChI=1S/C14H15NO3/c1-4-18-14(17)10-7-15-11-6-8(2)5-9(3)12(11)13(10)16/h5-7H,4H2,1-3H3,(H,15,16)
• InChIKey: OQQHMUNGHJABQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-5,7-dimethylquinoline-3-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-5,7-dimethylquinoline-3-carboxylate
• 别名: ethyl 4-hydroxy-5,7-dimethylquinoline-3-carboxylate; 5,7-DIMETHYL-4-HYDROXYQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

登记号

• CAS号: 93514-84-2
• MDL号: MFCD00173347
• PubChem SID: 164295868
• PubChem CID: 687168

理论计算性质

• Acid pKa: 10.589664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.864278
• LogD (pH = 7.4): 3.8641825
• Log P: 3.8644629
• 摩尔折射率: 68.8165 cm^3
• 极化性: 27.33834 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.397

产品相关信息

• 纯度: 95%; 98%