mono(salicylidene)carbohydrazide | 1446357-89-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: mono(salicylidene)carbohydrazide
• 英文别名: 1-amino-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea
• CAS: 1446357-89-6
• 化学式: C₈H₁₀N₄O₂
• 分子量: 194.193
• InChiKey: UUFPSCNQBHSDPS-BJMVGYQFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  99.7
• 氢给体数：
  4
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  碳酰肼 、 水杨醛 以 甲醇 为溶剂， 反应 2.0h， 以74%的产率得到mono(salicylidene)carbohydrazide
  参考文献：
  名称：

  Synthesis, Structural Characterization and Hydrogen Bonding of Mono(salicylidene)carbohydrazide

  摘要：

  The condensation reaction between carbohydrazide and salicylaldehyde in different solvents gave mono(salicylidene)carbohydrazide (1). The structure of 1 in solution has been determined by using experimental (NMR and UV spectroscopies and Mass spectrometry) and quantum chemical (DFT) methods. It has been demonstrated that 1 adopts the hydroxy-one tautomeric form which is in accordance with previously published results for the related systems. Changes in NMR chemical shifts and calculations have pointed towards a formation of intra- and intermolecular hydrogen bonds, the later being weaker and easily broken at higher temperatures. These results can further be exploited for better understanding of the role hydrogen bonds can play in bioactivity of related derivatives. (doi: 10.5562/cca2123)

  DOI：

  10.5562/cca2123