ethyl 4-hydroxy-6,8-dimethylquinoline-3-carboxylate

• ChemBase编号: 239935
• 分子式: C14H15NO3
• 平均质量: 245.2738
• 单一同位素质量: 245.10519335
• SMILES: c12c(c(C(=O)OCC)cnc1c(cc(c2)C)C)O
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cc(cc2C)C
• InChI: InChI=1S/C14H15NO3/c1-4-18-14(17)11-7-15-12-9(3)5-8(2)6-10(12)13(11)16/h5-7H,4H2,1-3H3,(H,15,16)
• InChIKey: AKBJMLWAUZEZSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-6,8-dimethylquinoline-3-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-6,8-dimethylquinoline-3-carboxylate
• 别名: ethyl 4-hydroxy-6,8-dimethylquinoline-3-carboxylate; 4-HYDROXY-6,8-DIMETHYLQUINOLINE-3-CARBOXYLIC ETHYL ESTER

登记号

• CAS号: 77156-77-5
• MDL号: MFCD00173389
• PubChem SID: 164295845
• PubChem CID: 607981

理论计算性质

• Acid pKa: 10.990332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8643827
• LogD (pH = 7.4): 3.864352
• Log P: 3.8644629
• 摩尔折射率: 68.8165 cm^3
• 极化性: 27.339798 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%