1-(3,5-dimethylphenyl)-2-(N'-(3,5-dimethylphenyl)carbamimidoyl)guanidine 3-phenylacrylate | 1221901-18-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: 1-(3,5-dimethylphenyl)-2-(N'-(3,5-dimethylphenyl)carbamimidoyl)guanidine 3-phenylacrylate
• CAS: 1221901-18-3
• 化学式: C₉H₈O₂*C₁₈H₂₃N₅
• 分子量: 457.575
• InChiKey: KBEUOYDCSVVGEU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.08
• 重原子数：
  34.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  126.09
• 氢给体数：
  4.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  1,5-dimexylbiguanide 、 肉桂酸 以 甲醇 为溶剂， 生成 1-(3,5-dimethylphenyl)-2-(N'-(3,5-dimethylphenyl)carbamimidoyl)guanidine 3-phenylacrylate
  参考文献：
  名称：

  The Brønsted-Lowry Reaction Revisited: Glass-Forming Properties of Salts of 1,5-Dimexylbiguanide

  摘要：

  Ionic molecular glasses can be conveniently prepared by reacting 1,5-dimexylbiguanide with a wide variety of carboxylic and sulfonic acids. A library of 51 salts has been prepared and studied by differential scanning calorimetry, 25 of which readily form glassy phases and do not recrystallize upon heating or standing. The crystal structures of 1,5-dimexylbiguanide and six of its salts have been solved and studied, and show extended hydrogen-bonded networks. Curiously, 1,5-dimexylbiguanide, which is extremely stable toward crystallization, crystallized in a close-packed, regular structure, unlike most related glass-forming compounds. This apparent paradox was probed with density functional theory calculations which revealed the presence of two conformers of similar energy, thus contributing to frustrate crystallization.

  DOI：

  10.1021/cg1002435