3,4-dimethyl-5-benzoylpyrrole-2-carboxylic acid | 147072-25-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3,4-dimethyl-5-benzoylpyrrole-2-carboxylic acid
• 英文别名: 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylic acid
• CAS: 147072-25-1
• 化学式: C₁₄H₁₃NO₃
• 分子量: 243.262
• InChiKey: PJSUVMGZVQCYHT-UHFFFAOYSA-N

物化性质

• 沸点：
  439.6±45.0 °C(Predicted)
• 密度：
  1.273±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  70.2
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3,4-dimethyl-5-benzoylpyrrole-2-carboxylic acid 、 cobalt(II) acetate 、 phenylmethanebis(3,4-dimethylpyrrol-5-yl-2-carboxylic acid) 在 三苯基膦 作用下， 以 三氯氧磷 为溶剂， 以2%的产率得到{triphenylphosphine(2,3,7,8,12,13,17,18-octamethyl-5,10,15-triphenylcorrolato)cobalt(III)}
  参考文献：
  名称：

  Synthesis and characterization of cobalt(III) complexes of meso-phenyl-substituted corroles

  摘要：

  The synthesis and characterization of two new cobalt(III) complexes of corrole: [triphenylphosphine-(2,3,7,8,12,13,17,18-octamethyl-10-phenylcorrolato)cobalt(III)] and [triphenylphosphine(2,3,7,8,12,13,17,18-octa-methyl-5,10,15-triphenylcorrolato)cobalt(III) are reported. Such complexes represent the first examples of meso-substituted corrolates reported in the literature. The insertion of one or three phenyl groups at the meso-positions of the macrocyclic ligand has been achieved by designing different synthetic strategies. The spectroscopic characterization of the complexes shows the peculiarity of the corrole ligand which maintains a planar structure despite the steric hindrance of the peripheral substituents.

  DOI：

  10.1016/s0020-1693(00)82913-8