7-ethoxy-4-hydroxy-6-nitroquinoline-3-carbonitrile

• ChemBase编号: 165024
• 分子式: C12H9N3O4
• 平均质量: 259.21756
• 单一同位素质量: 259.05930578
• SMILES: c1(c(cc2c(c1)ncc(c2O)C#N)[N+](=O)[O-])OCC
• Canonical SMILES: CCOc1cc2ncc(c(c2cc1[N+](=O)[O-])O)C#N
• InChI: InChI=1S/C12H9N3O4/c1-2-19-11-4-9-8(3-10(11)15(17)18)12(16)7(5-13)6-14-9/h3-4,6H,2H2,1H3,(H,14,16)
• InChIKey: YWXULSPHZDNVAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethoxy-4-hydroxy-6-nitroquinoline-3-carbonitrile
• IUPAC传统名: 7-ethoxy-4-hydroxy-6-nitroquinoline-3-carbonitrile
• 别名: 7-Ethoxy-4-hydroxy-6-nitroquinoline-3-carbonitrile; 7-Ethoxy-4-hydroxy-6-nitro-3-quinolinecarbonitrile; 3-Cyano-7-ethoxy-4-hydroxy-6-nitroquinoline

登记号

• CAS号: 214476-08-1
• PubChem SID: 162259157
• PubChem CID: 9881611

理论计算性质

• Acid pKa: 7.0374956
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8104359
• LogD (pH = 7.4): 1.3268884
• Log P: 1.8225522
• 摩尔折射率: 66.2183 cm^3
• 极化性: 25.636293 Å^3
• 极化表面积: 111.96 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

• 溶解度: DMSO
• 外观: Brown Solid

详细说明

Toronto Research Chemicals - C979425

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)