3,5-dimethylpyrrole-2,4-dicarboxylic acid 2-propyl ester | 528894-83-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 3,5-dimethylpyrrole-2,4-dicarboxylic acid 2-propyl ester
• 英文别名: 2,4-dimethyl-5-propoxycarbonyl-1H-pyrrole-3-carboxylic acid
• CAS: 528894-83-9
• 化学式: C₁₁H₁₅NO₄
• 分子量: 225.244
• InChiKey: VOCNKTNGUZWRET-UHFFFAOYSA-N

物化性质

• 熔点：
  >250 °C
• 沸点：
  406.5±45.0 °C(Predicted)
• 密度：
  1.225±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  79.4
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-甲基-2-丁醇 、 3,5-dimethylpyrrole-2,4-dicarboxylic acid 2-propyl ester 在 三氟乙酸酐 作用下， 以 甲苯 为溶剂， 反应 2.0h， 生成
  参考文献：
  名称：

  Synthesis and pharmacological characterisation of 2,4-Dicarboxy-pyrroles as selective non-Competitive mGluR1 antagonists

  摘要：

  Metabotropic glutamate receptors (mGluRs) are an unusual family of G-protein coupled receptor (GPCR), and are characterised by a large extracellular N-terminal domain that contains the glutamate binding site. We have identified a new class of non-competitive metabotropic glutamate receptor 1 (mGluR1) antagonists, 2,4-dicarboxy-pyrroles which are endowed with nano-molar potency. They interact within the 7 transmembrane (7TM) domain of the receptor and show antinociceptive properties when tested in a number of different animal models. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(02)00424-8
• 作为产物：
  描述：

  3,5-dimethylpyrrole-2,4-dicarboxylic acid 4-tert-butyl ester 在 三氟乙酸 、 三氟乙酸酐 作用下， 以 甲苯 为溶剂， 反应 4.5h， 生成 3,5-dimethylpyrrole-2,4-dicarboxylic acid 2-propyl ester
  参考文献：
  名称：

  Synthesis and pharmacological characterisation of 2,4-Dicarboxy-pyrroles as selective non-Competitive mGluR1 antagonists

  摘要：

  Metabotropic glutamate receptors (mGluRs) are an unusual family of G-protein coupled receptor (GPCR), and are characterised by a large extracellular N-terminal domain that contains the glutamate binding site. We have identified a new class of non-competitive metabotropic glutamate receptor 1 (mGluR1) antagonists, 2,4-dicarboxy-pyrroles which are endowed with nano-molar potency. They interact within the 7 transmembrane (7TM) domain of the receptor and show antinociceptive properties when tested in a number of different animal models. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(02)00424-8