methyl 5-(4-(bromomethyl)benzoyl)-1H-pyrrole-2-carboxylate | 1363380-35-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: methyl 5-(4-(bromomethyl)benzoyl)-1H-pyrrole-2-carboxylate
• CAS: 1363380-35-1
• 化学式: C₁₄H₁₂BrNO₃
• 分子量: 322.158
• InChiKey: NTVJILJDBYFACX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.93
• 重原子数：
  19.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  59.16
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  methyl 5-(4-(bromomethyl)benzoyl)-1H-pyrrole-2-carboxylate 在 lithium hydroxide monohydrate 、 potassium carbonate 、 potassium iodide 作用下， 以 四氢呋喃 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 58.0h， 生成 5-(4-((bis(pyridin-2-ylmethyl)amino)methyl)benzoyl)-1H-pyrrole-2-carboxylic acid
  参考文献：
  名称：

  Synthetic receptor and its association with CTD peptides

  摘要：

  In this study, a receptor for phosphorylated peptide was developed. The receptor contains Zn2+-dipicolylamine (Zn-Dpa) moiety at one end and guanidiniocarbonyl pyrrole at the other. The association between the receptor and CTD (carboxy-terminal domain of RNA polymerase II) peptides with different phosphorylated patterns was investigated by isothermal titration calorimetry and molecular docking, and the receptor showed much higher affinity towards bis-phosphorylated CTD peptide with affinity constant K=1.09 x 10(5). (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.01.024
• 作为产物：
  描述：

  2-吡咯甲酸甲酯 、 4-溴甲基苯甲酰氯 在 zinc(II) chloride 作用下， 以 氯仿 为溶剂， 反应 72.0h， 以31.4%的产率得到methyl 5-(4-(bromomethyl)benzoyl)-1H-pyrrole-2-carboxylate
  参考文献：
  名称：

  Synthetic receptor and its association with CTD peptides

  摘要：

  In this study, a receptor for phosphorylated peptide was developed. The receptor contains Zn2+-dipicolylamine (Zn-Dpa) moiety at one end and guanidiniocarbonyl pyrrole at the other. The association between the receptor and CTD (carboxy-terminal domain of RNA polymerase II) peptides with different phosphorylated patterns was investigated by isothermal titration calorimetry and molecular docking, and the receptor showed much higher affinity towards bis-phosphorylated CTD peptide with affinity constant K=1.09 x 10(5). (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.01.024