Pyridine-2,6-dicarboxylic acid;1,3,7-trimethylpurine-2,6-dione;hydrate | 1258831-86-5

• 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: Pyridine-2,6-dicarboxylic acid;1,3,7-trimethylpurine-2,6-dione;hydrate
• CAS: 1258831-86-5
• 化学式: C₇H₅NO₄*C₈H₁₀N₄O₂*H₂O
• 分子量: 379.329
• InChiKey: AZSCHCXAIYRVHX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.38
• 重原子数：
  27
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  147
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  吡啶-2,6-二甲酸 、 咖啡因 在 水 作用下， 反应 24.0h， 以91%的产率得到Pyridine-2,6-dicarboxylic acid;1,3,7-trimethylpurine-2,6-dione;hydrate
  参考文献：
  名称：

  A cocrystal of caffeine and dipicolinic acid: synthesis, characterization, X-ray crystallography, and solution studies

  摘要：

  A reaction between caffeine (caff) and dipicolinic acid = 2,6-pyridine dicarboxylic acid (pydc.H-2) in water results in the formation of a cocrystal compound (pydc.H-2.H2O)(caff) 1. The characterization of the resulting crystallohydrate is performed using H-1, C-13 NMR and IR spectroscopy and X-ray crystallography. X-ray crystal structure analysis reveals the presence of both starting materials and water in the lattice. It also indicates intensive intermolecular H bonding interactions between carboxylic acid, caffeine, and water as well as pi-pi stacking between the pydc.H-2 and caff rings as constituents of the cocrystal. The hydrogen bonding and non-covalent interactions play roles in the formation of the cocrystal. The crystal system is triclinic with the space group P-1 and two formula units per unit cell. The unit cell parameters are a = 6.906(2) , b = 8.451(3) , c = 14.68 (4) with alpha = 81.51(3)A degrees, beta = 78.47(3)A degrees, and gamma = 78.14(3)A degrees. The final R value is 0.0660 for 7943 measured reflections.

  DOI：

  10.1134/s0022476613050247