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

• ChemBase编号: 164131
• 分子式: C12H8ClN3O3
• 平均质量: 277.66322
• 单一同位素质量: 277.02541881
• SMILES: c1(c(cc2c(c1)ncc(c2Cl)C#N)[N+](=O)[O-])OCC
• Canonical SMILES: CCOc1cc2ncc(c(c2cc1[N+](=O)[O-])Cl)C#N
• InChI: InChI=1S/C12H8ClN3O3/c1-2-19-11-4-9-8(3-10(11)16(17)18)12(13)7(5-14)6-15-9/h3-4,6H,2H2,1H3
• InChIKey: PTCUBEZCMHJCMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-7-ethoxy-6-nitroquinoline-3-carbonitrile
• IUPAC传统名: 4-chloro-7-ethoxy-6-nitroquinoline-3-carbonitrile
• 别名: 4-Chloro-7-ethoxy-6-nitro-3-quinolinecarbonitrile; 4-Chloro-3-cyano-7-ethoxy-6-nitroquinoline

登记号

• CAS号: 214476-09-2
• PubChem SID: 162258266
• PubChem CID: 11011305

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.730161
• LogD (pH = 7.4): 2.7301621
• Log P: 2.7301621
• 摩尔折射率: 69.0422 cm^3
• 极化性: 26.939888 Å^3
• 极化表面积: 91.73 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: Yellow Solid

详细说明

Toronto Research Chemicals - C365005

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

参考文献

• Tsou, H., et al.: J. Med. Chem., 48, 1107 (2005)
• Srivastava, S., et al.: Anti-Canc. Agents in Med. Chem., 7, 685 (2005)