2-naphthalen-2-yloxyacetic acid;1,3,7-trimethylpurine-2,6-dione | 20967-14-0

• 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: 2-naphthalen-2-yloxyacetic acid;1,3,7-trimethylpurine-2,6-dione
• CAS: 20967-14-0
• 化学式: C₈H₁₀N₄O₂*C₁₂H₁₀O₃
• 分子量: 396.403
• InChiKey: JAERWWCOHBQTDO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.27
• 重原子数：
  29.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  108.35
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  2-萘氧乙酸 、 咖啡因 以 甲醇 、 水 为溶剂， 以76%的产率得到2-naphthalen-2-yloxyacetic acid;1,3,7-trimethylpurine-2,6-dione
  参考文献：
  名称：

  Syntheses, structural characterization, and DPPH radical scavenging activity of cocrystals of caffeine with 1- and 2-naphthoxyacetic acids

  摘要：

  Caffeine:1-naphthoxyacetic acid [(caf)(1-naa)] and caffeine:2-naphthoxyacetic acid [(caf)(2-naa)] cocrystals have been synthesized and single crystals were grown by slow evaporation technique. The structures of the grown crystals were elucidated using single crystal X-ray diffraction analysis. Both the cocrystals belong to the monoclinic crystallographic system with space group P21/c, Z = 4, and alpha = gamma = 90 degrees, whereas beta = 111.4244(18)degrees for [(caf)(1-naa)] and beta = 109.281(6)degrees for [(caf)(2-naa)]. The crystal packing is predominantly stabilized by hydrogen bonding and pi-pi stacking interactions. The presence of unionized -COOH functional group in both the cocrystals was identified by FTIR spectral analysis. Thermal behavior and stability of both the cocrystals were studied by TGA/DTA analyses. Solvent-free formation of these cocrystals was confirmed by powder X-ray diffraction analyses. The theoretical energy of cocrystals showed that the formers have higher energy than cocrystals 1 and 2. DPPH radical scavenging activity of cocrystals 1 and 2 is slightly greater than the formers. (c) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2012.12.022