Diethyl 1-phenyl-1H-pyrrole-2,5-dicarboxylate | 216767-54-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: Diethyl 1-phenyl-1H-pyrrole-2,5-dicarboxylate
• 英文别名: 1-phenyl-pyrrole-2,5-dicarboxylic acid diethyl ester；1-Phenyl-pyrrol-2,5-dicarbonsaeure-diaethylester；Diethyl 1-phenylpyrrole-2,5-dicarboxylate
• CAS: 216767-54-3
• 化学式: C₁₆H₁₇NO₄
• 分子量: 287.315
• InChiKey: CQBSRWMOQDBEIW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  21
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  57.5
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Diethyl 1-phenyl-1H-pyrrole-2,5-dicarboxylate 在 氢氧化钾 作用下， 以 乙醇 为溶剂， 反应 5.0h， 以76%的产率得到1-Phenyl-1H-pyrrole-2,5-dicarboxylic acid
  参考文献：
  名称：

  1-Phenyl-1H-pyrrole-2,5-dicarboxylic acid derivatives as versatile hydrogen-bonding motifs for the formation of one-, two- and three-dimensional networks in the solid state †

  摘要：

  制备了一系列1-苯基-1H-吡咯-2,5-二羧酸衍生物，并研究了它们的固态结构。单体亚单元的微小结构变化会导致形成一维线性带状、二维片层和三维网络结构。在每种情况下，固态结构的共同特点是相邻吡咯亚单元的2,5-羧酸基团之间形成双齿氢键相互作用。晶体排列的确切性质受到苯环上取代基的强烈影响。

  DOI：

  10.1039/a803966f
• 作为产物：
  描述：

  3-溴丙酮酸乙酯 在 溶剂黄146 、 锌 作用下， 以 丙酮 为溶剂， 反应 1.08h， 生成 Diethyl 1-phenyl-1H-pyrrole-2,5-dicarboxylate
  参考文献：
  名称：

  1-Phenyl-1H-pyrrole-2,5-dicarboxylic acid derivatives as versatile hydrogen-bonding motifs for the formation of one-, two- and three-dimensional networks in the solid state †

  摘要：

  制备了一系列1-苯基-1H-吡咯-2,5-二羧酸衍生物，并研究了它们的固态结构。单体亚单元的微小结构变化会导致形成一维线性带状、二维片层和三维网络结构。在每种情况下，固态结构的共同特点是相邻吡咯亚单元的2,5-羧酸基团之间形成双齿氢键相互作用。晶体排列的确切性质受到苯环上取代基的强烈影响。

  DOI：

  10.1039/a803966f

文献信息

• Elastic Properties of Model Porous Ceramics
  作者：Anthony P. Roberts、Edward J. Garboczi

  DOI：10.1111/j.1151-2916.2000.tb01680.x

  日期：2000.12

  The finite‐element method (FEM) is used to study the influence of porosity and pore shape on the elastic properties of model porous ceramics. Young's modulus of each model is practically independent of the solid Poisson's ratio. At a sufficiently high porosity, Poisson's ratio of the porous models converges to a fixed value independent of the solid Poisson's ratio. Young's modulus of the models is in good agreement with experimental data. We provide simple formulas that can be used to predict the elastic properties of ceramics and allow the accurate interpretation of empirical property–porosity relations in terms of pore shape and structure.
• 1-Phenyl-1H-pyrrole-2,5-dicarboxylic acid derivatives as versatile hydrogen-bonding motifs for the formation of one-, two- and three-dimensional networks in the solid state †
  作者：Qing Lin、Steven J. Geib、Andrew D. Hamilton

  DOI：10.1039/a803966f

  日期：——

  A series of 1-phenyl-1H-pyrrole-2,5-dicarboxylic acid derivatives were prepared and their solid state structures were investigated. Small structural changes in the monomeric subunit can lead to the formation of one-dimensional linear ribbons, two-dimensional sheets and three-dimensional networks. In each case a consistent feature of the solid state structures is the formation of bidentate hydrogen bonded contacts between the 2,5-carboxylic acid groups on adjacent pyrrole subunits. The exact nature of the crystal packing is strongly influenced by the substitution on the phenyl ring.

  制备了一系列1-苯基-1H-吡咯-2,5-二羧酸衍生物，并研究了它们的固态结构。单体亚单元的微小结构变化会导致形成一维线性带状、二维片层和三维网络结构。在每种情况下，固态结构的共同特点是相邻吡咯亚单元的2,5-羧酸基团之间形成双齿氢键相互作用。晶体排列的确切性质受到苯环上取代基的强烈影响。