2-Chloro-5-p-nitrophenyl-1,3,4-oxadiazol | 23767-30-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-Chloro-5-p-nitrophenyl-1,3,4-oxadiazol
• 英文别名: 5-(4-Nitro-phenyl)-2-chlor-1,3,4-oxadiazol；2-chloro-5-(4-nitro-phenyl)-[1,3,4]oxadiazole；2-Chloro-5-(4-nitrophenyl)-1,3,4-oxadiazole
• CAS: 23767-30-8
• 化学式: C₈H₄ClN₃O₃
• 分子量: 225.591
• InChiKey: PGCMRFBHBRJGKX-UHFFFAOYSA-N

物化性质

• 熔点：
  173 °C
• 沸点：
  398.7±44.0 °C(predicted)
• 密度：
  1.526±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  84.7
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-Chloro-5-p-nitrophenyl-1,3,4-oxadiazol 、 环丙沙星 在 碳酸氢钠 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 以52%的产率得到1-Cyclopropyl-6-fluoro-7-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
  参考文献：
  名称：

  Synthesis, antibacterial evaluation and QSAR studies of 7-[4-(5-aryl-1,3,4-oxadiazole-2-yl)piperazinyl] quinolone derivatives

  摘要：

  A series of 7-[4-(5-aryl-1,3,4-oxadiazole-2-yl)piperazinyl] quinolones (I-XXI) were synthesized using an appropriate synthetic route and characterized by elemental and spectral analysis. The antibacterial activities of all the synthesized compounds were evaluated against identifiable bacterial strains. Compounds III, IV, VII, VIII, IX, X, XI, XV, & XVIII showed better activity than parent compound against all the selected strains. QSAR study on the synthesized molecules tested for their antibacterial activity was performed using multiple linear regression method. Generated models revealed a decrease in HOMO energy as favorable descriptor for determining and predicting the antibacterial activity of the synthesized compounds. Further, the developed models were cross validated using LOO method for their predictive nature. (C) 2011 Published by Elsevier Masson SAS.

  DOI：

  10.1016/j.ejmech.2011.04.035
• 作为产物：
  描述：

  1-ethoxycarbonyl-2-p-nitrobenzoylhydrazine 在 五氯化磷 、 三氯氧磷 作用下， 生成 2-Chloro-5-p-nitrophenyl-1,3,4-oxadiazol
  参考文献：
  名称：

  Madhavan,R.; Srinivasan,V.R., Indian Journal of Chemistry, 1969, vol. 7, p. 760 - 765

  摘要：

  DOI：