ethyl 4-hydroxy-8-methoxyquinoline-2-carboxylate

• ChemBase编号: 110485
• 分子式: C13H13NO4
• 平均质量: 247.24662
• 单一同位素质量: 247.0844579
• SMILES: CCOC(=O)c1cc(O)c2cccc(OC)c2n1
• Canonical SMILES: CCOC(=O)c1cc(O)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C13H13NO4/c1-3-18-13(16)9-7-10(15)8-5-4-6-11(17-2)12(8)14-9/h4-7H,3H2,1-2H3,(H,14,15)
• InChIKey: CXMNCVQZLHTTBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-8-methoxyquinoline-2-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-8-methoxyquinoline-2-carboxylate
• 别名: ETHYL 4-HYDROXY-8-METHOXYQUINOLINE-2-CARBOXYLATE

登记号

• PubChem SID: 162106381
• PubChem CID: 521698

理论计算性质

• Acid pKa: 10.098058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.215795
• LogD (pH = 7.4): 2.2156286
• Log P: 2.215799
• 摩尔折射率: 64.8253 cm^3
• 极化性: 26.339417 Å^3
• 极化表面积: 68.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05215216

MP Biomedicals Rare Chemical collection