2-(3-fluorophenyl)-5-nitrobenzofuran | 1044506-54-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 2-芳基苯并呋喃类黄酮
• 英文名称: 2-(3-fluorophenyl)-5-nitrobenzofuran
• 英文别名: 2-(3-Fluorophenyl)-5-nitrobenzofuran
• CAS: 1044506-54-8
• 化学式: C₁₄H₈FNO₃
• 分子量: 257.221
• InChiKey: YRXFLSJSVCZWFL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.15
• 重原子数：
  19.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  56.28
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2-(3-fluorophenyl)-5-nitrobenzofuran 在 5% Pd/C 、 氢气 作用下， 以95%的产率得到2-(3-Fluorophenyl)-1-benzofuran-5-amine
  参考文献：
  名称：

  Discovery of novel 4-amino-6-arylaminopyrimidine-5-carbaldehyde oximes as dual inhibitors of EGFR and ErbB-2 protein tyrosine kinases

  摘要：

  We herein disclose a novel series of 4-aminopyrimidine-5-carbaldehyde oximes that are potent and selective inhibitors of both EGFR and ErbB-2 tyrosine kinases, with IC50 values in the nanomolar range. Structure-activity relationship (SAR) studies elucidated a critical role for the 4-amino and C-6 arylamino moieties. The X-ray co-crystal structure of EGFR with 37 was determined and validated our design rationale. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.05.024
• 作为产物：
  描述：

  1-乙炔基-3-氟苯 、 2-碘-4-硝基苯酚 在 copper(l) iodide 、 10% Pd/C 、 水 、 三苯基膦 、 L-脯氨醇 作用下， 以80%的产率得到2-(3-fluorophenyl)-5-nitrobenzofuran
  参考文献：
  名称：

  Discovery of novel 4-amino-6-arylaminopyrimidine-5-carbaldehyde oximes as dual inhibitors of EGFR and ErbB-2 protein tyrosine kinases

  摘要：

  We herein disclose a novel series of 4-aminopyrimidine-5-carbaldehyde oximes that are potent and selective inhibitors of both EGFR and ErbB-2 tyrosine kinases, with IC50 values in the nanomolar range. Structure-activity relationship (SAR) studies elucidated a critical role for the 4-amino and C-6 arylamino moieties. The X-ray co-crystal structure of EGFR with 37 was determined and validated our design rationale. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.05.024