[(2,4-Dichloro-phenyl)-(2-{[(2,4-dichloro-phenyl)-(diethoxy-phosphoryl)-methyl]-amino}-ethylamino)-methyl]-phosphonic acid diethyl ester | 181226-20-0

• 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: [(2,4-Dichloro-phenyl)-(2-{[(2,4-dichloro-phenyl)-(diethoxy-phosphoryl)-methyl]-amino}-ethylamino)-methyl]-phosphonic acid diethyl ester
• 英文别名: N,N'-bis[(2,4-dichlorophenyl)-diethoxyphosphorylmethyl]ethane-1,2-diamine
• CAS: 181226-20-0
• 化学式: C₂₄H₃₄Cl₄N₂O₆P₂
• 分子量: 650.303
• InChiKey: FYTVZZORTIJOCL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.71
• 重原子数：
  38.0
• 可旋转键数：
  17.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  95.12
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  [(2,4-Dichloro-phenyl)-(2-{[(2,4-dichloro-phenyl)-(diethoxy-phosphoryl)-methyl]-amino}-ethylamino)-methyl]-phosphonic acid diethyl ester 、 异氰酸异丙酯 在 三乙胺 作用下， 以 甲苯 为溶剂， 反应 3.0h， 以44%的产率得到{(2,4-Dichloro-phenyl)-[1-(2-{1-[(2,4-dichloro-phenyl)-(diethoxy-phosphoryl)-methyl]-3-isopropyl-ureido}-ethyl)-3-isopropyl-ureido]-methyl}-phosphonic acid diethyl ester
  参考文献：
  名称：

  FUNCTIONALIZATION OF 1-AMINO-1-ARYLMETHYL PHOSPHONIC ACID DIETHYL ESTERS AT THE NH GROUP

  摘要：

  Functionalization at the NH group (s) of 1-amino-1-arylmethyl phosphonic acid diethyl esters with mono-isocyanates was performed in order to produce alkyl ureas bearing the phosphonate group. The condensation reaction is easily performed in dry toluene at 80 degrees C using a catalytic amount of Et(3)N, and the white crystalline products are obtained in satisfactory yields. Characterizations of these new compounds, of potential applications in agrochemistry, were performed by H-1-NMR spectroscopy and by MS-FAB spectrometry, which reveals the presence of very diagnostic signals or peaks for structural assignments.

  DOI：

  10.1080/10426509608046392
• 作为产物：
  描述：

  亚磷酸二乙酯 、 N,N'-(ethane-1,2-diyl)bis(1-(2,4-dichlorophenyl)methanimine) 在 sodium hydride 作用下， 以 乙醇 为溶剂， 生成 [(2,4-Dichloro-phenyl)-(2-{[(2,4-dichloro-phenyl)-(diethoxy-phosphoryl)-methyl]-amino}-ethylamino)-methyl]-phosphonic acid diethyl ester
  参考文献：
  名称：

  FUNCTIONALIZATION OF 1-AMINO-1-ARYLMETHYL PHOSPHONIC ACID DIETHYL ESTERS AT THE NH GROUP

  摘要：

  Functionalization at the NH group (s) of 1-amino-1-arylmethyl phosphonic acid diethyl esters with mono-isocyanates was performed in order to produce alkyl ureas bearing the phosphonate group. The condensation reaction is easily performed in dry toluene at 80 degrees C using a catalytic amount of Et(3)N, and the white crystalline products are obtained in satisfactory yields. Characterizations of these new compounds, of potential applications in agrochemistry, were performed by H-1-NMR spectroscopy and by MS-FAB spectrometry, which reveals the presence of very diagnostic signals or peaks for structural assignments.

  DOI：

  10.1080/10426509608046392