TAGNTX | 1256935-77-9

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: TAGNTX
• CAS: 1256935-77-9
• 化学式: CHN₅O₃*CH₈N₆
• 分子量: 235.165
• InChiKey: COPDUMMVRVGJCH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -4.04
• 重原子数：
  16.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  221.45
• 氢给体数：
  6.0
• 氢受体数：
  11.0

反应信息

• 作为产物：
  描述：

  AgNTX 、 三氨基胍盐酸盐 在 硝酸 作用下， 以 水 为溶剂， 反应 3.0h， 以70%的产率得到TAGNTX
  参考文献：
  名称：

  Nitrotetrazolate-2N-oxides and the Strategy of N-Oxide Introduction

  摘要：

  The first anionic tetrazole-2N-oxide has been prepared by mild aqueous oxidation of easily prepared 5-nitrotetrazole with commercially available oxone in high yields. The result of protonating 5-nitrotetrazolate-2N-oxide has been identified as a hydroxytetrazole, and the nitrogen-rich salts including ammonium, hydroxylammonium, guanidinium, aminoguanidinum, diaminoguanidinium, and triaminoguanidinium have been prepared and characterized. When compared to the nitrogen-rich salts of nitrotetrazole, the nitrogen-rich salts of nitrotetrazole-2N-oxide show superior energetic performance as calculated by the EXPLO5 computer code, using heats of formation calculated using the CBS-4M level of quantum mechanical theory. The impact, friction, and electrical spark sensitivities of the nitrogen-rich nitrotetrazolate-2N-oxides were measured and cover the whole range from sensitive to insensitive energetic materials.

  DOI：

  10.1021/ja106892a