5-methylisoxazole-4-carbonylhydrazine | 954568-81-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-methylisoxazole-4-carbonylhydrazine
• 英文别名: 5-Methylisoxazole-4-carboylhydrazine；5-methyl-1,2-oxazole-4-carbohydrazide
• CAS: 954568-81-1
• 化学式: C₅H₇N₃O₂
• 分子量: 141.129
• InChiKey: NBLQDUQBINRLBD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.7
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  81.2
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-methylisoxazole-4-carbonylhydrazine 、 苯甲醛 在 溶剂黄146 作用下， 反应 3.0h， 以85%的产率得到(E)-N'-benzylidene-5-methylisoxazole-4-carbohydrazide
  参考文献：
  名称：

  Synthesis, crystal structure, spectroscopic properties, antibacterial activity and theoretical studies of a novel difunctional acylhydrazone

  摘要：

  A novel difunctional acylhydrazone has been synthesized by the reaction of 5-methylisoxazole-4-carboyl hydrazine with benzaldehyde and characterized by X-ray crystallography and spectroscopy. The obtained results demonstrate the crystal belongs to triclinic, space group P (1) over bar. Moreover, the spectroscopic properties were evaluated through density functional theory (OFT) and time-dependent density functional theory (TD OFT) calculations. The results reveal that UV-Vis absorption peaks at 194, 217.5 and 290.5 nm are mainly attributed to (p, pi) -> pi*, partly (p, pi) -> pi and partly pi -> pi*, and predominantly pi -> pi*, respectively, with intraligand charge-transfer transition (ILCT) character. The fluorescence emission peak at 485.96 nm should be assigned to ILCT. In addition, the results of antibacterial activities indicate the title compound has certain modest antibacterial activity as well as the broad-spectrum bacteriostasis, which can be supported by the molecular electrostatic potential (MEP). Therefore, the title compound exhibits both antibacterial activity and photoluminescent property, which has potential applications in many fields such as material science and photodynamic therapy. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2011.06.042