2-mexylamino-4-methylamino-6-(3-carboxyphenylamino)-1,3,5-triazine | 1402920-44-8

• 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-mexylamino-4-methylamino-6-(3-carboxyphenylamino)-1,3,5-triazine
• 英文别名: 2-(3,5-dimethylphenylamino)-4-methylamino-6-(3-carboxyphenylamino)-1,3,5-triazine；3-[[4-(3,5-Dimethylanilino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzoic acid；3-[[4-(3,5-dimethylanilino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
• CAS: 1402920-44-8
• 化学式: C₁₉H₂₀N₆O₂
• 分子量: 364.407
• InChiKey: BRYJRMAANKUDMO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  27
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  112
• 氢给体数：
  4
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  甲醇 、 2-mexylamino-4-methylamino-6-(3-carboxyphenylamino)-1,3,5-triazine 在 硫酸 作用下， 反应 18.0h， 以86%的产率得到Methyl 3-[[4-(3,5-dimethylanilino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzoate
  参考文献：
  名称：

  One ring to rule them all: effect of aryl substitution on glass-forming ability in mexylaminotriazine molecular glasses

  摘要：

  Mexylaminotriazines are an exciting new class of small molecules capable of forming glassy phases (molecular glasses) that have shown outstanding glass-forming properties and resistance to crystallization. The effect of the structure of the 'headgroup' at the 2-position of the triazine ring on glass-forming properties has been studied, but the role of the arylamino substituents is unclear, though it has been shown that one of the aryl groups can be substituted with other aryl groups without loss of glass-forming ability. Herein, a library of mexylaminotriazine derivatives with various arylamino and cycloalkylamino groups has been synthesized and characterized. It was found that glass-forming ability is tolerant to a wide range of substituents, with all the compounds reported being capable of forming glassy phases, and only one compound crystallizing upon heating. On the other hand, the structure of the ancillary group has a profound impact on the glass transition temperatures (T-g) of the compounds, with values ranging from 52 to 131 degrees C having been obtained. Several trends between substitution pattern and T-g were observed. Crown Copyright (C) 2012 Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.09.103
• 作为产物：
  描述：

  1-氨基-3,5-二甲苯 以 四氢呋喃 、 丙酮 为溶剂， 反应 18.5h， 生成 2-mexylamino-4-methylamino-6-(3-carboxyphenylamino)-1,3,5-triazine
  参考文献：
  名称：

  MOLECULAR GLASSES WITH FUNCTIONALIZABLE GROUPS

  摘要：

  本文披露了具有化学式I的化合物：或其盐，其中R1、R2和R3如本文所定义。还披露了制备化合物I的方法以及利用化合物I制备稳定玻璃相的用途。

  公开号：

  US20140005370A1

文献信息

• MOLECULAR GLASSES WITH FUNCTIONALIZABLE GROUPS
  申请人：Minister of National Defence Her Majesty the Queen in right of Canada as represented by the

  公开号：US20140005370A1

  公开（公告）日：2014-01-02

  Disclosed herein is a compound having Formula I: or a salt thereof, in which R 1 , R 2 and R 3 are as defined herein. Also disclosed are processes to prepare compounds of Formula I and use of compounds of Formula I to prepare stable glassy phases.

  本文披露了具有化学式I的化合物：或其盐，其中R1、R2和R3如本文所定义。还披露了制备化合物I的方法以及利用化合物I制备稳定玻璃相的用途。
• Molecular Glasses With Functionalizable Groups
  申请人：Her Majesty the Queen in Right of Canada as represented by the Minister of National Defence

  公开号：US20150232433A1

  公开（公告）日：2015-08-20

  Disclosed herein is a compound having Formula I: or a salt thereof, in which R 1 , R 2 and R 3 are as defined herein. Also disclosed are processes to prepare compounds of Formula I and use of Formula I to prepare stable glassy phases.

  本文公开了一种具有I式的化合物：或其盐，其中R1、R2和R3的定义如本文所述。还公开了制备I式化合物的方法和使用I式化合物制备稳定玻璃相的用途。
• US9346768B2
  申请人：——

  公开号：US9346768B2

  公开（公告）日：2016-05-24
• US9328076B2
  申请人：——

  公开号：US9328076B2

  公开（公告）日：2016-05-03
• One ring to rule them all: effect of aryl substitution on glass-forming ability in mexylaminotriazine molecular glasses
  作者：Rukan N. Eren、André Plante、Alexandre Meunier、Audrey Laventure、Yishen Huang、Jennie G. Briard、Kelvin J. Creber、Christian Pellerin、Armand Soldera、Olivier Lebel

  DOI：10.1016/j.tet.2012.09.103

  日期：2012.12

  Mexylaminotriazines are an exciting new class of small molecules capable of forming glassy phases (molecular glasses) that have shown outstanding glass-forming properties and resistance to crystallization. The effect of the structure of the 'headgroup' at the 2-position of the triazine ring on glass-forming properties has been studied, but the role of the arylamino substituents is unclear, though it has been shown that one of the aryl groups can be substituted with other aryl groups without loss of glass-forming ability. Herein, a library of mexylaminotriazine derivatives with various arylamino and cycloalkylamino groups has been synthesized and characterized. It was found that glass-forming ability is tolerant to a wide range of substituents, with all the compounds reported being capable of forming glassy phases, and only one compound crystallizing upon heating. On the other hand, the structure of the ancillary group has a profound impact on the glass transition temperatures (T-g) of the compounds, with values ranging from 52 to 131 degrees C having been obtained. Several trends between substitution pattern and T-g were observed. Crown Copyright (C) 2012 Published by Elsevier Ltd. All rights reserved.