1-二甲基氨基甲酰氧基-4-甲氧基吡啶四苯基硼酸盐 | 126537-38-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 1-二甲基氨基甲酰氧基-4-甲氧基吡啶四苯基硼酸盐
• 英文名称: 1-dimethylcarbamoyloxy-4-methoxypyridinium tetraphenylborate
• 英文别名: (4-methoxypyridin-1-ium-1-yl) N,N-dimethylcarbamate;tetraphenylboranuide
• CAS: 126537-38-0
• 化学式: C₉H₁₃N₂O₃*C₂₄H₂₀B
• 分子量: 516.448
• InChiKey: VFPOZWDZJTVGLU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.16
• 重原子数：
  39
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  42.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-(二甲胺基丙基)吡啶 、 1-二甲基氨基甲酰氧基-4-甲氧基吡啶四苯基硼酸盐 以 乙腈 为溶剂， 生成 4-甲氧基吡啶-N-氧化物 、 1-N,N-dimethylcarbamoyloxy-4-dimethylaminopyridinium tetraphenylborate
  参考文献：
  名称：

  Rybachenko; Titov; Gol'dshtein, Russian Journal of Physical Chemistry, 1997, vol. 71, # 2, p. 192 - 196

  摘要：

  DOI：
• 作为产物：
  描述：

  4-甲氧基吡啶-N-氧化物 、 4-(4-dimethylaminostyryl)-1-(dimethylcarbamoyl)pyridinium tetraphenylborate 以 乙腈 为溶剂， 生成 1-二甲基氨基甲酰氧基-4-甲氧基吡啶四苯基硼酸盐 、 4-(4'-N,N-dimethylaminostyryl)pyridine N-oxide
  参考文献：
  名称：

  Equilibrium of acyl transfer between pyridine N-oxides and their acylonium salts

  摘要：

  TransFer of' acyl groups from N-acyloxypyridinium salts to pyridine N-oxides in acetonitrile was studied. The equilibrium constants of' acyl exchange were determined. These quantities vary in the range coverino ei,,ht orders of magnituJe, depending on the structure of the reavents. and are independent of' the z' c C C structure ol'the acyl group.

  DOI：

  10.1134/s1070363208060248

文献信息

• Rybachenko; Shreder; Titov, Russian Journal of General Chemistry, 1996, vol. 66, # 6, p. 980 - 984
  作者：Rybachenko、Shreder、Titov、Chotiy、Semenova、Makarova

  DOI：——

  日期：——
• Identical acyl transfer reactions between pyridine N-oxides and their N-acylonium salts
  作者：V. I. Rybachenko、G. Shroeder、K. Yu. Chotii、V. V. Kovalenko、A. N. Red’ko、B. Gierzyk

  DOI：10.1134/s0036024407100111

  日期：2007.10

  28 identical acyl exchange reactions R-CO-Nu(+), X- + Nu between pyridine N-oxides in acetonitrile were studied. Here, X- = BP and R = methyl, N,N-dimethylamino, N,N-diethylamino, 4-morpholino, 1-piperidino, N-methyl, N-phenylamino, or N,N-diphenylamino group. The IR and NMR spectroscopic characteristics of acyloxypyridinium salts were determined, and the quantum-chemical parameters of all reagents calculated. The results were subjected to correlation analysis. It was found that the rate of identical acyl transfer reactions was controlled by the interaction of frontier orbitals in the transition state.
• Rybachenko; Chotii; Kovalenko, Russian Journal of Physical Chemistry, 2003, vol. 77, # 10, p. 1695 - 1698
  作者：Rybachenko、Chotii、Kovalenko、Shreder

  DOI：——

  日期：——
• ——
  作者：G. Schroeder、V. I. Rybachenko、K. Yu. Chotii、V. V. Kovalenko、L. V. Grebenyuk、B. Lenska、K. Eitner

  DOI：10.1023/a:1024974323588

  日期：——

  Dimethylcarbamoyl transfer from N-acyloxypyridinium salts to pyridine N-oxides in acetonitrile occurs in one stage by the forced concerted S(N)2 mechanism. The rate and equilibrium of the reaction are fairly described by the Bronsted equation. The Marcus equation provides a much higher quality of reactivity predictions.
• Equilibrium of acyl transfer between pyridine N-oxides and their acylonium salts
  作者：V. I. Rubachenko、G. Schroeder、K. Yu. Chotii、V. V. Kovalenko、A. N. Red’ko、B. Lenska

  DOI：10.1134/s1070363208060248

  日期：2008.6

  TransFer of' acyl groups from N-acyloxypyridinium salts to pyridine N-oxides in acetonitrile was studied. The equilibrium constants of' acyl exchange were determined. These quantities vary in the range coverino ei,,ht orders of magnituJe, depending on the structure of the reavents. and are independent of' the z' c C C structure ol'the acyl group.