3-(4-methoxybenzyl)-2-(4-fluorophenyl)-2,3-dihydrobenzo[d][1,3,2]diazaborinin-4(1H)-one | 1449478-01-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 3-(4-methoxybenzyl)-2-(4-fluorophenyl)-2,3-dihydrobenzo[d][1,3,2]diazaborinin-4(1H)-one
• 英文别名: 2-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1H-1,3,2-benzodiazaborinin-4-one
• CAS: 1449478-01-6
• 化学式: C₂₁H₁₈BFN₂O₂
• 分子量: 360.196
• InChiKey: VJDPHNWVNGIALV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  41.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4-甲氧基苄胺 以 neat (no solvent) 为溶剂， 反应 6.0h， 生成 3-(4-methoxybenzyl)-2-(4-fluorophenyl)-2,3-dihydrobenzo[d][1,3,2]diazaborinin-4(1H)-one
  参考文献：
  名称：

  Green Synthesis of New Boron-Containing Quinazolines: Preparation of Benzo[d][1,3,2]diazaborinin-4(1H)-one Derivatives

  摘要：

  A series of new boron-containing quinazolinones, benzo[d][1,3,2]diazaborinin-4(1H)-one derivatives, were synthesized by the sequential one-pot reaction of isatoic anhydride, amines, and arylboronic acids in the absence of a catalyst and solvent. Heating isotoic anhydride and amines led to the formation of 2-aminobenzamide intermediates, which reacted easily with boronic acids to obtain the title compounds in good yields. Solvent-free conditions provided a unique procedure because the corresponding products were not obtained using various solvents either under reflux conditions or at room temperature. [Supplementary materials are available for this article. Go to the publisher's online edition of Synthetic Communications (R) for the following free supplemental resource: Full experimental and spectral details.]

  DOI：

  10.1080/00397911.2012.751612