N',N'-diisobutylbenzohydrazide | 1241961-05-6

• 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: N',N'-diisobutylbenzohydrazide
• 英文别名: N',N'-bis(2-methylpropyl)benzohydrazide
• CAS: 1241961-05-6
• 化学式: C₁₅H₂₄N₂O
• 分子量: 248.368
• InChiKey: BYVUTRYVRPMIJT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  18
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  32.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  N',N'-diisobutylbenzohydrazide 在 盐酸 作用下， 以 氯仿 为溶剂， 反应 1.5h， 生成 N',N'-diisobutylbenzohydrazidinium chloride
  参考文献：
  名称：

  N′,N′-dialkylhydrazides and their protonated forms: ab initio calculations and studies by physical methods

  摘要：

  RHF/6-31G(d) and MP2/6-31G(d) quantum-chemical calculations of N', N'-dimethylethanohydrazide molecule and also MP2/6-31G(d) calculations of its protonated forms were performed. With the use of IR and H-1 NMR spectroscopy the series of N',N'-dialkylhydrazides and their salts with HCl and H2SO4 were studied. The position of proton addition was determined. The experimental results were compared with the calculated findings.

  DOI：

  10.1134/s1070363209110127

文献信息

• C–N Bond Activation of <i>N</i>,<i>N′</i>-Dialkylacylhydrazines Mediated by β-Fragmentation of Nitrogen-Centered Radical
  作者：Yuxian Zhang、Shuwei Zhang、Zheng Sun、Kaixuan He、Qian Chen、Yu Yuan、Xiaodong Jia

  DOI：10.1021/acs.joc.9b01851

  日期：2019.11.1

  In the presence of tert-butylnitrite and dioxygen, the C-N bond activation of N,N'-dialkylacylhydrazines was realized, providing a series of N-nitrosoacylhydrazines in high yields. Different from transition-metal and other radical catalysis, this reaction is mediated by a nitrogen-centered radical of the corresponding N,N'-dialkylacylhydrazine and further beta-fragmentation, which was supported by the mechanistic study.
• N′,N′-dialkylhydrazides and their protonated forms: ab initio calculations and studies by physical methods
  作者：V. Yu. Gusev、T. D. Batueva、V. P. Feshin、T. Yu. Nasrtdinova、A. V. Radushev、O. A. Maiorova、V. I. Karmanov

  DOI：10.1134/s1070363209110127

  日期：2009.11

  RHF/6-31G(d) and MP2/6-31G(d) quantum-chemical calculations of N', N'-dimethylethanohydrazide molecule and also MP2/6-31G(d) calculations of its protonated forms were performed. With the use of IR and H-1 NMR spectroscopy the series of N',N'-dialkylhydrazides and their salts with HCl and H2SO4 were studied. The position of proton addition was determined. The experimental results were compared with the calculated findings.