ω,ω'-Bis-[1,5-bis-(morpholinomethyl)-2,4-dioxohexahydro-1,3,5-triazin-3-yl]-1,4-dimethyl-benzol | 197806-41-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: ω,ω'-Bis-[1,5-bis-(morpholinomethyl)-2,4-dioxohexahydro-1,3,5-triazin-3-yl]-1,4-dimethyl-benzol
• 英文别名: 3-[[4-[[3,5-Bis(morpholin-4-ylmethyl)-2,6-dioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-1,5-bis(morpholin-4-ylmethyl)-1,3,5-triazinane-2,4-dione
• CAS: 197806-41-0
• 化学式: C₃₄H₅₂N₁₀O₈
• 分子量: 728.849
• InChiKey: CNDFOLWEDFBPTF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.1
• 重原子数：
  52
• 可旋转键数：
  12
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  138
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  ω,ω'-Bis-[1,5-bis-(morpholinomethyl)-2,4-dioxohexahydro-1,3,5-triazin-3-yl]-1,4-dimethyl-benzol 在 三氟乙酸 作用下， 以 水 为溶剂， 生成
  参考文献：
  名称：

  Zum Reaktionsverhalten von 2,4-Dioxohexahydro-1,3,5-triazin

  摘要：

  2,4-Dioxohexahydro-1,3,5-triazin (DHT) reacts with formaldehyde and secondary amines (Mannich reaction) to the corresponding 1,3,5- or 1,5-aminomethyl-DHTs (1a-8a or 1b-11b). DHT and formaldehyde give the methylol compounds 12a, 12b, and 12c. Alkylation of DHT with alkyl halides in presence of base and dimethyl-sulfoxide as the solvent affords the tri-N-alkyl derivatives 14-22. 1,5-Dimorpholinomethyl-DHT (1b) can be alkylated in position 3 with alkyl halides. The morpholinomethyl groups in positions 1 and 5 behave as protecting groups and are easily removable. Thus, it is possible to introduce different alkyl substituents into the molecule. The reaction of 1b with dihaloalkanes results in a coupling of two DHT molecules via the nitrogen in position 3 (compounds 26-29).

  DOI：

  10.1007/bf00806856
• 作为产物：
  描述：

  1,4-二(溴甲基)苯 、 1,5-Bis(morpholin-4-ylmethyl)-1,3,5-triazinane-2,4-dione 在 氢氧化钾 作用下， 以 二甲基亚砜 为溶剂， 反应 0.5h， 以62%的产率得到ω,ω'-Bis-[1,5-bis-(morpholinomethyl)-2,4-dioxohexahydro-1,3,5-triazin-3-yl]-1,4-dimethyl-benzol
  参考文献：
  名称：

  Zum Reaktionsverhalten von 2,4-Dioxohexahydro-1,3,5-triazin

  摘要：

  2,4-Dioxohexahydro-1,3,5-triazin (DHT) reacts with formaldehyde and secondary amines (Mannich reaction) to the corresponding 1,3,5- or 1,5-aminomethyl-DHTs (1a-8a or 1b-11b). DHT and formaldehyde give the methylol compounds 12a, 12b, and 12c. Alkylation of DHT with alkyl halides in presence of base and dimethyl-sulfoxide as the solvent affords the tri-N-alkyl derivatives 14-22. 1,5-Dimorpholinomethyl-DHT (1b) can be alkylated in position 3 with alkyl halides. The morpholinomethyl groups in positions 1 and 5 behave as protecting groups and are easily removable. Thus, it is possible to introduce different alkyl substituents into the molecule. The reaction of 1b with dihaloalkanes results in a coupling of two DHT molecules via the nitrogen in position 3 (compounds 26-29).

  DOI：

  10.1007/bf00806856