[2-(4,5-Dimethyl-2-piperidin-1-yl-[1,3]dithiol-2-yl)-benzo[1,3]dithiol-2-yl]-phosphonic acid diethyl ester | 206666-54-8

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: [2-(4,5-Dimethyl-2-piperidin-1-yl-[1,3]dithiol-2-yl)-benzo[1,3]dithiol-2-yl]-phosphonic acid diethyl ester
• 英文别名: 1-[2-[2-[Diethoxy(oxido)phosphaniumyl]-1,3-benzodithiol-2-yl]-4,5-dimethyl-1,3-dithiol-2-yl]piperidine；1-[2-[2-[diethoxy(oxido)phosphaniumyl]-1,3-benzodithiol-2-yl]-4,5-dimethyl-1,3-dithiol-2-yl]piperidine
• CAS: 206666-54-8
• 化学式: C₂₁H₃₀NO₃PS₄
• 分子量: 503.712
• InChiKey: QUXPHACAYYAQKC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  30
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  146
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  [2-(4,5-Dimethyl-2-piperidin-1-yl-[1,3]dithiol-2-yl)-benzo[1,3]dithiol-2-yl]-phosphonic acid diethyl ester 在 水 、 溶剂黄146 作用下， 生成 diethyl benzo[d][1,3]dithiol-2-yl-phosphonate 、 哌啶乙酸盐 、 4,5-dimethyl-1,3-dithiol-2-one
  参考文献：
  名称：

  Mechanistic investigations of the formation of TTF derivatives via the phosphonate way

  摘要：

  We studied the influence of acetic acid concentration on the deamination and dephosphonylation of the adduct resulting of the nucleophilic reaction between adequate alpha-metalated phosphonate and imminium salt, to enhance the yield of such reactions in order to access efficiently a lot of unsymmetrical TTF derivatives. A mechanism is proposed for the formation of TTF, including steps, i(1) to i(7) The potential concurrent formation of phosphonate (1) under bar and other by-products is also discussed (C) 1998 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(98)00061-6
• 作为产物：
  描述：

  diethyl benzo[d][1,3]dithiol-2-yl-phosphonate 在 potassium tert-butylate 作用下， 以 甲苯 为溶剂， 生成 [2-(4,5-Dimethyl-2-piperidin-1-yl-[1,3]dithiol-2-yl)-benzo[1,3]dithiol-2-yl]-phosphonic acid diethyl ester
  参考文献：
  名称：

  Mechanistic investigations of the formation of TTF derivatives via the phosphonate way

  摘要：

  We studied the influence of acetic acid concentration on the deamination and dephosphonylation of the adduct resulting of the nucleophilic reaction between adequate alpha-metalated phosphonate and imminium salt, to enhance the yield of such reactions in order to access efficiently a lot of unsymmetrical TTF derivatives. A mechanism is proposed for the formation of TTF, including steps, i(1) to i(7) The potential concurrent formation of phosphonate (1) under bar and other by-products is also discussed (C) 1998 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(98)00061-6

文献信息

• Mechanistic investigations of the formation of TTF derivatives via the phosphonate way
  作者：H-J Cristau、F. Darviche、E. Torreilles、J-M Fabre

  DOI：10.1016/s0040-4039(98)00061-6

  日期：1998.4

  We studied the influence of acetic acid concentration on the deamination and dephosphonylation of the adduct resulting of the nucleophilic reaction between adequate alpha-metalated phosphonate and imminium salt, to enhance the yield of such reactions in order to access efficiently a lot of unsymmetrical TTF derivatives. A mechanism is proposed for the formation of TTF, including steps, i(1) to i(7) The potential concurrent formation of phosphonate (1) under bar and other by-products is also discussed (C) 1998 Published by Elsevier Science Ltd. All rights reserved.