methyl 4,6-bis(3,5-dimethylphenylamino)-1,3,5-triazine-2-carboxylate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: methyl 4,6-bis(3,5-dimethylphenylamino)-1,3,5-triazine-2-carboxylate
• 英文别名: Methyl 4,6-bis(3,5-dimethylanilino)-1,3,5-triazine-2-carboxylate；methyl 4,6-bis(3,5-dimethylanilino)-1,3,5-triazine-2-carboxylate
• 化学式: C₂₁H₂₃N₅O₂
• 分子量: 377.446
• InChiKey: WEMYDBGPRVVFFW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  28
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  89
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  methyl 4,6-bis(3,5-dimethylphenylamino)-1,3,5-triazine-2-carboxylate 在 lithium aluminium tetrahydride 、 水 作用下， 以 四氢呋喃 为溶剂， 以86%的产率得到2-hydroxymethyl-4,6-bis(3,5-dimethylphenylamino)-1,3,5-triazine
  参考文献：
  名称：

  Anarchy in the solid state: structural dependence on glass-forming ability in triazine-based molecular glasses

  摘要：

  We have recently shown that molecular glasses, small molecules capable of readily forming glassy solids as opposed to crystals, can be designed by exploiting molecular association through strong and directional intermolecular interactions, as exemplified by several members of the bis(mexylantino)triazine family. Herein, 43 new bis(mexylamino)triazine derivatives were synthesized, 31 of which have been found to spontaneously form glassy phases and did not crystallize upon heating. Crown Copyright (C) 2009 Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2009.07.026

文献信息

• The Dark Side of Crystal Engineering:  Creating Glasses from Small Symmetric Molecules that Form Multiple Hydrogen Bonds
  作者：Olivier Lebel、Thierry Maris、Marie-Ève Perron、Eric Demers、James D. Wuest

  DOI：10.1021/ja063353s

  日期：2006.8.1

  Glasses made from compounds of low molecular weight are useful materials with many attractive features, including well-defined compositions. At present, there are no reliable ways to identify molecules that will form long-lived glasses, and efforts to design them have tended to rely on crude principles, such as avoiding small, symmetric, and relatively inflexible molecules that engage in strong intermolecular association. We have found that it is possible to make glasses from such molecules by turning to the dark side of crystal engineering and by making small but carefully selected structural modifications specifically designed to thwart established patterns of crystallization.
• Anarchy in the solid state: structural dependence on glass-forming ability in triazine-based molecular glasses
  作者：James D. Wuest、Olivier Lebel

  DOI：10.1016/j.tet.2009.07.026

  日期：2009.9

  We have recently shown that molecular glasses, small molecules capable of readily forming glassy solids as opposed to crystals, can be designed by exploiting molecular association through strong and directional intermolecular interactions, as exemplified by several members of the bis(mexylantino)triazine family. Herein, 43 new bis(mexylamino)triazine derivatives were synthesized, 31 of which have been found to spontaneously form glassy phases and did not crystallize upon heating. Crown Copyright (C) 2009 Published by Elsevier Ltd. All rights reserved.