6-methyl-(3'-amino-2'-benzo[b]furanyl)coumarin | 863288-76-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 6-methyl-(3'-amino-2'-benzo[b]furanyl)coumarin
• 英文别名: 4-(3-amino-1-benzofuran-2-yl)-6-methylchromen-2-one
• CAS: 863288-76-0
• 化学式: C₁₈H₁₃NO₃
• 分子量: 291.306
• InChiKey: MSJMVLBMTUIGRB-UHFFFAOYSA-N

物化性质

• 沸点：
  513.2±50.0 °C(Predicted)
• 密度：
  1.356±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  22.0
• 可旋转键数：
  1.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  69.37
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  6-methyl-(3'-amino-2'-benzo[b]furanyl)coumarin 、 原甲酸三乙酯 反应 16.0h， 以82%的产率得到19-Methyl-3,15-dioxa-11-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,16(21),17,19-nonaen-14-one
  参考文献：
  名称：

  Synthesis and biological evaluation of novel angularly fused polycyclic coumarins

  摘要：

  In a three-step sequence, an array of angularly fused polycyclic heterocycles with coumarin, benzofuran and pyridine rings were synthesized from 4-bromomethylcoumarins and salicylonitrile. All the final compounds were fully characterized and screened for anti-microbial, anti-inflammatory and analgesic activities. Several compounds exhibited promising inflammation inhibiting and anti-microbial properties. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.063
• 作为产物：
  描述：

  2-[(6-methyl-2-oxochromen-4-yl)methoxy]benzonitrile 在 potassium carbonate 作用下， 以 乙醇 为溶剂， 生成 6-methyl-(3'-amino-2'-benzo[b]furanyl)coumarin
  参考文献：
  名称：

  Synthesis and biological evaluation of novel angularly fused polycyclic coumarins

  摘要：

  In a three-step sequence, an array of angularly fused polycyclic heterocycles with coumarin, benzofuran and pyridine rings were synthesized from 4-bromomethylcoumarins and salicylonitrile. All the final compounds were fully characterized and screened for anti-microbial, anti-inflammatory and analgesic activities. Several compounds exhibited promising inflammation inhibiting and anti-microbial properties. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.063