1-(2,4-dinitrophenyl)-1-aza-4,7,10,13-tetraoxapentadecane | 191226-78-5

• 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: 1-(2,4-dinitrophenyl)-1-aza-4,7,10,13-tetraoxapentadecane
• 英文别名: 13-(2,4-dinitrophenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
• CAS: 191226-78-5
• 化学式: C₁₆H₂₃N₃O₈
• 分子量: 385.374
• InChiKey: APMHEMHAOVWXMU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.39
• 重原子数：
  27.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  126.44
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  1-(2,4-dinitrophenyl)-1-aza-4,7,10,13-tetraoxapentadecane 在 sodium hydroxide 作用下， 以 水 、 二甲基亚砜 为溶剂， 生成 sodium 2,4-dinitrophenoxide 、 C₁₆H₂₄N₃O₉^(1-)*Na⁽¹⁺⁾
  参考文献：
  名称：

  LESka, BogusLawa; Schroeder, Grzegorz; Gierczyk, BLazej, ACH - Models in Chemistry, 1996, vol. 133, # 5-6, p. 461 - 470

  摘要：

  DOI：
• 作为产物：
  描述：

  N-苯氮杂-15-冠-5-醚 在 硝酸 作用下， 反应 0.5h， 以90%的产率得到1-(2,4-dinitrophenyl)-1-aza-4,7,10,13-tetraoxapentadecane
  参考文献：
  名称：

  15 N NMR and FTIR studies of 2,4-dinitroanilines and their salts

  摘要：

  Twenty-two 2,4-dinitroanilines were synthesised and their pK(a) values were determined. The 2,4-dinitroanilines and their protonated forms were studied by N-15 NMR spectroscopy. The relations between the N-15 NMR chemical shifts and the pK(a) values of the 2,4-dinitroanilines and their salts were found to be linear. The deprotonation reaction of N-methyl-2,4-dinitroanilines and N-methyl-2,4,6-trinitroaniline by MTBD was successful only for the latter and yielded protonated MTBD molecule and the anion in which the electrons are strongly delocalised. The kinetic parameters of the 2,4-dinitroanilines in reactions with hydroxide ions in mixed solvent DMSO:water (95:5, v/v) were determinated and discussed. (C) 2000 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-2860(00)00379-3