2,6-bis-[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone | 1263218-33-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: 2,6-bis-[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• 英文别名: 2,6-Bis[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone；2,6-bis[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• CAS: 1263218-33-2
• 化学式: C₂₆H₂₀N₂O₈
• 分子量: 488.453
• InChiKey: GHNJZXGQJQABQX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  36
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  156
• 氢给体数：
  4
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  均苯四甲酸二酐 、 盐酸多巴胺 在 溶剂黄146 作用下， 反应 4.0h， 以90%的产率得到2,6-bis-[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
  参考文献：
  名称：

  Structural Study on Solvates of Dopamine-Based Cyclic Imide Derivatives

  摘要：

  A structural study on two dopamine-based imide derivatives, namely, 2-(3,4-dihydroxyphenethyl)isoindole-1,3-dione (1) and 2,6-bis-[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo [3,4-f]isoindole-1,3,5,7-tetrone (2), and their solvates was carried out. The compound 1 (Z' = 2) was crystallized through a melt crystallization process, whereas its two solvates (Z' = 1 of each), containing one water molecule (1a) and the other containing two quinoline molecules (1b) in their crystal lattices, respectively, were obtained through solution crystallization. The reasons for Z' = 2 arising from symmetry nonequivalent molecules in the unit cell of 1 is attributed to the nonparallel arrangement of two layers of self-assembled molecules in crystal lattice, where one layer has C-H center dot center dot center dot pi and another layer has C=O center dot center dot center dot pi interactions. Four different solvates of compound 2 (Z' = 0.5 of each), containing two DMF molecules (2a), two DMSO molecules (2b), two pyridine molecules (2c), and six quinoline molecules (2d), were also obtained through solution crystallization of 2 in respective solvents. Solvate 2d has channels in its structure which are formed by interaction of 2 with quinoline molecules through. 0-H center dot center dot center dot N and C-H center dot center dot center dot pi interactions. Additional quinoline molecules reside in these channels of approximately (11 x 12) angstrom dimension. Structural features of all the compounds and their solvates have been studied by single crystal X-ray structures, powder X-ray diffractions (PXRD), thermogravimetric analyses (TGA), and differential scanning calorimetric (DSC) measurements.

  DOI：

  10.1021/cg101316u