melaminium perchlorate | 125882-90-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: melaminium perchlorate
• 英文别名: 2,4,6-triamino-1,3,5-triazin-1-ium perchlorate；[1,3,5]triazine-2,4,6-triyltriamine; perchlorate；[1,3,5]Triazin-2,4,6-triyltriamin; Perchlorat；1,3,5-Triazin-1-ium-2,4,6-triamine;perchlorate；1,3,5-triazin-1-ium-2,4,6-triamine;perchlorate
• CAS: 125882-90-8
• 化学式: C₃H₆N₆*ClHO₄
• 分子量: 226.579
• InChiKey: ZFPPQTYHQHJOOI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -5.51
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  188
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  三聚氰胺 在 高氯酸 作用下， 以 水 为溶剂， 以91%的产率得到melaminium perchlorate
  参考文献：
  名称：

  8-Nitropyrazolo [1,5-a] [1,3,5] triazine-2,4,7-triamine的高能衍生物：通过将吡唑与三嗪融合获得平衡炸药。

  摘要：

  以三嗪环为稳定因子，成功研究了一系列能量安全平衡的稠环化合物。通过单晶X射线衍射分析进一步确认了化合物1、7和9·H 2O。分别使用EXPLO5（6.01版）和BAM方法研究了与冲击和摩擦敏感性相关的爆震性能和安全参数。基于其良好的爆炸特性以及高的热稳定性和机械稳定性，这些材料可能是高性能的不敏感炸药。

  DOI：

  10.1021/acs.orglett.9b04642

文献信息

• FT-IR, FT-Raman spectra and DFT calculations of melaminium perchlorate monohydrate
  作者：N. Kanagathara、M.K. Marchewka、M. Drozd、N.G. Renganathan、S. Gunasekaran、G. Anbalagan

  DOI：10.1016/j.saa.2013.04.001

  日期：2013.8

  Melaminium perchlorate monohydrate (MPM), an organic material has been synthesized by slow solvent evaporation method at room temperature. Powder X-ray diffraction analysis confirms that MPM crystal belongs to triclinic system with space group P-1. FTIR and FT Raman spectra are recorded at room temperature. Functional group assignment has been made for the melaminium cations and perchlorate anions. Vibrational spectra have also been discussed on the basis of quantum chemical density functional theory (DFT) calculations using Firefly (PC GAMESS) version 7.1 G. Vibrational frequencies are calculated and scaled values are compared with experimental values. The assignment of the bands has been made on the basis of the calculated PED. The Mulliken charges, HOMO-LUMO orbital energies are analyzed directly from Firefly program log files and graphically illustrated. HOMO-LUMO energy gap and other related molecular properties are also calculated. The theoretically constructed FT-IR and FT-Raman spectra of MPM coincide with the experimental one. The chemical structure of the compound has been established by H-1 and C-13 NMR spectra. No detectable signal was observed during powder test for second harmonic generation. (c) 2013 Elsevier B.V. All rights reserved.
• Energetic Derivatives of 8-Nitropyrazolo[1,5-<i>a</i>][1,3,5]triazine-2,4,7-triamine: Achieving Balanced Explosives by Fusing Pyrazole with Triazine
  作者：Jinchao Ma、Yongxing Tang、Guangbin Cheng、Gregory H. Imler、Damon A. Parrish、Jean’ne M. Shreeve

  DOI：10.1021/acs.orglett.9b04642

  日期：2020.2.21

  Using the triazine ring as the stabilizing factor, a series of energy-safety balanced fused ring compounds were successfully studied. Compounds 1, 7, and 9·H2O were further confirmed by single-crystal X-ray diffraction analysis. The detonation performance and safety parameters associated with impact and friction sensitivities were investigated by using EXPLO5 (version 6.01) and BAM methods, respectively

  以三嗪环为稳定因子，成功研究了一系列能量安全平衡的稠环化合物。通过单晶X射线衍射分析进一步确认了化合物1、7和9·H 2O。分别使用EXPLO5（6.01版）和BAM方法研究了与冲击和摩擦敏感性相关的爆震性能和安全参数。基于其良好的爆炸特性以及高的热稳定性和机械稳定性，这些材料可能是高性能的不敏感炸药。