¹⁵N-p-N,N-dimethylaminophenylpentazole | 96445-25-9

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: ¹⁵N-p-N,N-dimethylaminophenylpentazole
• 英文别名: 2(5)-15N-p-Dimethylaminophenylpentazol；N,N-dimethyl-4-((515N)pentazol-1-yl)aniline
• CAS: 96445-25-9
• 化学式: C₈H₁₀N₆
• 分子量: 191.201
• InChiKey: OICBARXSRMXZPL-KHWBWMQUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  59.7
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  4-(dimethylamino)benzene(15N)diazonium 在 叠氮化锂 作用下， 以 甲醇 为溶剂， 生成 ¹⁵N-p-N,N-dimethylaminophenylpentazole
  参考文献：
  名称：

  Mueller, Raffaello; Wallis, John D.; Philipsborn, Wolfgang von, Angewandte Chemie, 1985, vol. 97, # 6, p. 515 - 517

  摘要：

  DOI：

文献信息

• Synthesis and Characterization of Eight Arylpentazoles
  作者：Stefan Ek、Stanley Rehn、Larisa Yudina Wahlström、Henric Östmark

  DOI：10.1002/jhet.988

  日期：2013.3

  N‐dimethylaminophenyl‐, and dicyanoimidazopentazole were obtained via different synthetic routes. Cesium, barium, potassium, and sodium salts of the arylpentazoles bearing acidic hydrogens were prepared. NMR spectra (1H, 13C) are reported for the arylpentazoles, their corresponding arylazides, and their salts.

  p -Nitrophenyl-，p -methoxyphenyl-，p -hydroxyphenyl-，p -t丁基苯基，p -HOSO 2苯基，15 N- p - N，N- -dimethylaminophenyl-，15 Ñ 2 - p - N， N-二甲基氨基苯基-和二氰基咪唑并戊唑是通过不同的合成途径获得的。制备带有酸性氢的芳基戊唑的铯，钡，钾和钠盐。报告了芳基戊唑，其相应的芳基叠氮化物及其盐的NMR谱（1 H，13 C）。
• Detection of pentazolate anion (cyclo-N5−) from laser ionization and decomposition of solid p-dimethylaminophenylpentazole
  作者：Henric Östmark、Sara Wallin、Tore Brinck、Peter Carlqvist、Rob Claridge、Emma Hedlund、Larisa Yudina

  DOI：10.1016/j.cplett.2003.08.081

  日期：2003.10

  Laser desorption ionization (LDI) time-of-flight (TOF) mass spectroscopy of solid p-dimethylaminophenylpentazole (1) gives strong peaks of m/z -42 and -70. The -70 peak was identified by N-15 labeling of 1 to be the pentazolate anion (cyclo-N-5(_)) The pentazolate anion is formed by an electron attachment to I forming the corresponding radical anion followed by a decomposition into 4-N(CH3)(2)-C6H4. and (cyclo-N-5(-)). The LDI TOF experimental study also revealed that the (cyclo-N-5(-))is very stable. These conclusions are supported by QM calculations at the B3LYP/6-311+G(2df,p) level. (C) 2003 Elsevier B.V. All rights reserved.