phloroglucinol-caffeine complex (1:1) | 133055-50-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: phloroglucinol-caffeine complex (1:1)
• CAS: 133055-50-2
• 化学式: C₆H₆O₃*C₈H₁₀N₄O₂
• 分子量: 320.305
• InChiKey: IQQQJPXFXQCAST-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.23
• 重原子数：
  23.0
• 可旋转键数：
  0.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  122.51
• 氢给体数：
  3.0
• 氢受体数：
  9.0

反应信息

• 作为产物：
  描述：

  间苯三酚 、 咖啡因 以 甲醇 、 氯仿 为溶剂， 生成 phloroglucinol-caffeine complex (1:1)
  参考文献：
  名称：

  Model pharmaceutical co-crystallization: Guest-directed assembly of caffeine and aromatic tri-hydroxy and dicarboxylic acids into different heteromolecular hydrogen bonding networks in solid state

  摘要：

  Three model pharmaceutical caffeine-containing co-crystals of 1,3,5-trihydroxybenzene (phloroglucinol), isophthalic acid and 5-hydroxyisophthalic acid were synthesized and characterized via single-crystal X-ray diffraction. The three crystalline forms reported are an anhydrous co-crystal and other two are co-crystal hydrates. Also their binding properties were studied by UV-vis analysis. In each of these structures, an organised intermolecular hydrogen bonding motif was observed. A comparison of hydrogen bonding motifs in the crystal sheets was presented. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2009.10.015