4,5-dibromo-1H-pyrrole-2-carboxylic acid (benzo[1,3]dioxol-5-ylmethoxy)amide | 1299491-44-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: 4,5-dibromo-1H-pyrrole-2-carboxylic acid (benzo[1,3]dioxol-5-ylmethoxy)amide
• 英文别名: N-(1,3-benzodioxol-5-ylmethoxy)-4,5-dibromo-1H-pyrrole-2-carboxamide
• CAS: 1299491-44-3
• 化学式: C₁₃H₁₀Br₂N₂O₄
• 分子量: 418.041
• InChiKey: ALIHIYLQBMQXBC-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：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  72.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4,5-二溴-1H-吡咯-2-羧酸 在 吡啶 、 草酰氯 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 4,5-dibromo-1H-pyrrole-2-carboxylic acid (benzo[1,3]dioxol-5-ylmethoxy)amide
  参考文献：
  名称：

  Design, synthesis and antifungal activities of novel pyrrole alkaloid analogs

  摘要：

  A series of novel analogs of pyrrole alkaloid were designed and synthesized by a facile method and their structures were characterized by H-1 NMR, C-13 NMR and high-resolution mass spectrometry (HRMS). The structure of compound 2a was identified by 2D NMR including heteronuclear multiple-quantum coherence (HMQC), heteronuclear multiple-bond correlation (HMBC) and H-H correlation spectrometry (H-H COSY) spectra. Their antifungal activities against five fungi were evaluated, and the results indicated that some of the title compounds showed moderate fungicidal activities in vitro against Alternaria solani, Cercospora arachidicola, Fusarium omysporum, Gibberella zeae and Physalospora piricola at the dosage of 50 mu g mL(-1). Compound 2a and 3a exhibited good activities against P. piricola at low dosage. (C) 2011 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2011.01.031