N-[2,2-bis(2,3,4-trihydroxyphenyl)ethyl]-N-[(diisopropoxyphosphoryl)methyl]ammonium chloride | 1610604-99-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: N-[2,2-bis(2,3,4-trihydroxyphenyl)ethyl]-N-[(diisopropoxyphosphoryl)methyl]ammonium chloride
• 英文别名: N-[2,2-bis(2,3,4-trihydroxyphenyl)ethyl]-N-[(di-isopropoxyphosphoryl)methyl]ammonium chloride；2,2-bis(2,3,4-trihydroxyphenyl)ethyl-[di(propan-2-yloxy)phosphorylmethyl]azanium;chloride
• CAS: 1610604-99-3
• 化学式: C₂₁H₃₀NO₉P*ClH
• 分子量: 507.905
• InChiKey: MJKONFIUPKSXSQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.38
• 重原子数：
  33
• 可旋转键数：
  10
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  174
• 氢给体数：
  7
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  亚磷酸二异丙酯 在 盐酸 、 对甲苯磺酸 作用下， 以 乙醇 、 水 、 苯 为溶剂， 反应 6.0h， 生成 N-[2,2-bis(2,3,4-trihydroxyphenyl)ethyl]-N-[(diisopropoxyphosphoryl)methyl]ammonium chloride 、 1,4-bis[(diethoxyphosphoryl)methyl]-2,5-bis-(2,3,4-trihydroxyphenyl)piperazine
  参考文献：
  名称：

  α-Amino acetals containing a phosphonate or phosphine oxide group. Synthesis and reactions with resorcinols

  摘要：

  New alpha-amino acetals containing a phosphonate or phosphine oxide group were synthesized by the Kabachnik-Fields reaction in the ternary system amino acetal-paraformaldehyde-dialkyl phosphonate (or dialkylphosphine oxide). Condensation of dialkyl (2,2-dimethoxyethylamino)methylphosphonates with resorcinol and its derivatives in ethanol in the presence of hydrochloric acid, apart from the corresponding 2,2-bis(polyhydroxyphenyl) ethylammonium salts, gave 2,5-bis(polyhydroxyphenyl)-1,4-bis[(dialkoxyphosphoryl)methyl]-piperazines. Dialkyl[(2,2-dimethoxyethylamino)methyl]phosphine oxides (Alk = C8H17, C10H21) did not react with resorcinol derivatives under similar conditions, and analogous ammonium salts were obtained by heating the reactants in boiling trifluoroacetic acid.

  DOI：

  10.1134/s1070428014040034