2-(2-(4-tert-butylbenzoyl)hydrazono)-2-phenylacetic acid | 1537255-17-6

• 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-(2-(4-tert-butylbenzoyl)hydrazono)-2-phenylacetic acid
• 英文别名: (2Z)-2-[(4-tert-butylbenzoyl)hydrazinylidene]-2-phenylacetic acid
• CAS: 1537255-17-6
• 化学式: C₁₉H₂₀N₂O₃
• 分子量: 324.379
• InChiKey: ZPGLJVZSDVCYKJ-SILNSSARSA-N

物化性质

• 密度：
  1.13±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  24.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  78.76
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2-(2-(4-tert-butylbenzoyl)hydrazono)-2-phenylacetic acid 在 N,N'-二环己基碳二亚胺 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 以85%的产率得到2-(4-tert-butylphenyl)-5-phenyl-6H-1,3,4-oxadiazin-6-one
  参考文献：
  名称：

  Structural characterization of new 2-aryl-5-phenyl-1,3,4-oxadiazin-6-ones and their N-aroylhydrazone precursors

  摘要：

  A series of novel 2,5-disubstituted 1,3,4-oxadiazin-6-ones and their N-aroylhydrazone precursors were synthesized and characterized by NMR and UV-Vis spectroscopy. The electronic properties of 2-aryl-5phenyl-1,3,4-oxadiazin-6-ones are mainly dependent on the 2-aryl substituent and their absorption maxima exhibit a red shift in dichloromethane. Single crystal X-ray diffraction on four acylhydrazones indicated the isolation of isomer with Z configuration of the C=N double bond. Intermolecular interactions through strong H-bonding and C-H...pi contacts serve to link the molecules into a three-dimensional supramolecular network. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.11.005
• 作为产物：
  描述：

  对叔丁基苯甲酰肼 、 苯甲酰甲酸 以 水 为溶剂， 反应 2.0h， 以92%的产率得到2-(2-(4-tert-butylbenzoyl)hydrazono)-2-phenylacetic acid
  参考文献：
  名称：

  Structural characterization of new 2-aryl-5-phenyl-1,3,4-oxadiazin-6-ones and their N-aroylhydrazone precursors

  摘要：

  A series of novel 2,5-disubstituted 1,3,4-oxadiazin-6-ones and their N-aroylhydrazone precursors were synthesized and characterized by NMR and UV-Vis spectroscopy. The electronic properties of 2-aryl-5phenyl-1,3,4-oxadiazin-6-ones are mainly dependent on the 2-aryl substituent and their absorption maxima exhibit a red shift in dichloromethane. Single crystal X-ray diffraction on four acylhydrazones indicated the isolation of isomer with Z configuration of the C=N double bond. Intermolecular interactions through strong H-bonding and C-H...pi contacts serve to link the molecules into a three-dimensional supramolecular network. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.11.005

文献信息

• Structural characterization of new 2-aryl-5-phenyl-1,3,4-oxadiazin-6-ones and their N-aroylhydrazone precursors
  作者：Mihaela Liliana Ţînţaş、Andreea Petronela Diac、Albert Soran、Anamaria Terec、Ion Grosu、Elena Bogdan

  DOI：10.1016/j.molstruc.2013.11.005

  日期：2014.1

  A series of novel 2,5-disubstituted 1,3,4-oxadiazin-6-ones and their N-aroylhydrazone precursors were synthesized and characterized by NMR and UV-Vis spectroscopy. The electronic properties of 2-aryl-5phenyl-1,3,4-oxadiazin-6-ones are mainly dependent on the 2-aryl substituent and their absorption maxima exhibit a red shift in dichloromethane. Single crystal X-ray diffraction on four acylhydrazones indicated the isolation of isomer with Z configuration of the C=N double bond. Intermolecular interactions through strong H-bonding and C-H...pi contacts serve to link the molecules into a three-dimensional supramolecular network. (C) 2013 Elsevier B.V. All rights reserved.