cyanuric acid - 1,7-phenanthroline complex | 1028724-42-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 菲咯啉
• 英文名称: cyanuric acid - 1,7-phenanthroline complex
• CAS: 1028724-42-6
• 化学式: C₃H₃N₃O₃*C₁₂H₈N₂
• 分子量: 309.284
• InChiKey: VTVMLNJFFQRHQC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.53
• 重原子数：
  23.0
• 可旋转键数：
  0.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  124.36
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  氰尿酸 、 1,7-菲啰啉 生成 cyanuric acid - 1,7-phenanthroline complex
  参考文献：
  名称：

  Molecules to supermolecules and self assembly: a study of some cocrystals of cyanuric acid

  摘要：

  The preparation and structure elucidation of cocrystals 1a, 1b, 2a- 4a, formed from cyanuric acid (CA) and the aza-donor compounds 4,7-phenanthroline, 1,7-phenanthroline, phenazine and 1, 3 -bis(4-pyridyl) propane, respectively, have been reported. While CA forms different types of self-assembling modes-monomers (la), dimers (1b and 4a) and infinite tapes (2a and 3a)-the recognition of the constituents, however, is through a triple hydrogen-bonding pattern, consisting of an N-H center dot center dot center dot N and two C-H center dot center dot center dot O hydrogen bonds, except in 4a. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2008.03.143