7-ethoxy-4-hydroxyquinoline-3-carbonitrile

• ChemBase编号: 165025
• 分子式: C12H10N2O2
• 平均质量: 214.22
• 单一同位素质量: 214.07422757
• SMILES: c1(ccc2c(c1)ncc(c2O)C#N)OCC
• Canonical SMILES: CCOc1ccc2c(c1)ncc(c2O)C#N
• InChI: InChI=1S/C12H10N2O2/c1-2-16-9-3-4-10-11(5-9)14-7-8(6-13)12(10)15/h3-5,7H,2H2,1H3,(H,14,15)
• InChIKey: KCRWFINJQDRSKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethoxy-4-hydroxyquinoline-3-carbonitrile
• IUPAC传统名: 7-ethoxy-4-hydroxyquinoline-3-carbonitrile
• 别名: 7-Ethoxy-4-hydroxy-3-quinolinecarbonitrile; 3-Cyano-7-ethoxy-4-hydroxyquinoline

登记号

• PubChem SID: 162259158
• PubChem CID: 10965870

理论计算性质

• Acid pKa: 8.921512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8824062
• LogD (pH = 7.4): 1.869963
• Log P: 1.882568
• 摩尔折射率: 58.8936 cm^3
• 极化性: 23.737766 Å^3
• 极化表面积: 66.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Brown Solid

详细说明

Toronto Research Chemicals - C979450

Reagent used in the preparation of tyrosine kinase inhibiting antitumor agents.

参考文献

• Wissner, A., et al.: J. Med. Chem., 46, 49., (2003)