6-benzylamino-4-dibenzylamino-5,7-dinitro-2,1,3-benzoxadiazole | 1436865-34-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶二唑类
• 英文名称: 6-benzylamino-4-dibenzylamino-5,7-dinitro-2,1,3-benzoxadiazole
• 英文别名: 6-Benzylamino-4-di-benzylamino-5,7-dinitro-2,1,3-benzoxadiazole；5-N,7-N,7-N-tribenzyl-4,6-dinitro-2,1,3-benzoxadiazole-5,7-diamine
• CAS: 1436865-34-7
• 化学式: C₂₇H₂₂N₆O₅
• 分子量: 510.509
• InChiKey: YDXJISXECIPGJS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  38
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  146
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  4,6-dichloro-5,7-dinitrobenzofurazan 、 二苄胺 以 乙醚 、 乙醇 为溶剂， 反应 336.0h， 以65%的产率得到6-benzylamino-4-dibenzylamino-5,7-dinitro-2,1,3-benzoxadiazole
  参考文献：
  名称：

  Synthesis, structure, and antibacterial activity of aminobenzofuroxan and aminobenzofurazan

  摘要：

  The amination of 4,6-dichloro-5,7-dinitrobenzofuroxan and 4,6-dichloro-5,7-dinitrobenzofurazan with dibenzylamine followed the aromatic nucleophilic substitution pattern (SNAr) and gave products of replacement of both chlorine atoms in the six-membered ring with elimination of hydrogen chloride. Regardless of the reactant ratio, 4,6-dichloro-5,7-dinitrobenzofuroxan was converted into 4,6-bis(dibenzylamino)-5,7-dinitrobenzofuroxan, whereas 4,6-dichloro-5,7-dinitrobenzofurazan under analogous conditions gave rise to unusual bisammonium derivative which lost proton from the amino group on C-4 and benzyl group from the amino group on C-6; as a result, the corresponding diamine with secondary and tertiary nitrogen atoms was obtained. The structure of the isolated compounds was determined by IR and NMR spectroscopy, elemental analysis, and X-ray analysis; their thermal stability was studied by simultaneous thermogravimetry and differential scanning calorimetry.

  DOI：

  10.1134/s1070428013040167