7-(3,5-Dimethyl-isoxazol-4-yl)-6-fluoromethyl-7H-[1,3]dioxolo[4,5-g]quinazolin-8-one | 138639-55-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 7-(3,5-Dimethyl-isoxazol-4-yl)-6-fluoromethyl-7H-[1,3]dioxolo[4,5-g]quinazolin-8-one
• 英文别名: 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(fluoromethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
• CAS: 138639-55-1
• 化学式: C₁₅H₁₂FN₃O₄
• 分子量: 317.276
• InChiKey: LSWNURYAKVJPAM-UHFFFAOYSA-N

物化性质

• 沸点：
  520.3±60.0 °C(Predicted)
• 密度：
  1.60±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.19
• 重原子数：
  23.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  79.38
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  6-氨基-1,3-苯并二氧代-5-羧酸 在 potassium fluoride 、 乙酸酐 、 三乙胺 作用下， 以 1,4-二氧六环 、 乙二醇 、 苯 为溶剂， 反应 7.17h， 生成 7-(3,5-Dimethyl-isoxazol-4-yl)-6-fluoromethyl-7H-[1,3]dioxolo[4,5-g]quinazolin-8-one
  参考文献：
  名称：

  The synthesis of some 3-amino-2-halomethyl-, 2-halomethyl-3-(subst.amino)- and 2-halomethyl-3-hetarylquinazolin-4(3)-ones as potential plant protecting agents

  摘要：

  A series of N(2)-(2-halomethyl-4-oxo-3,4-dihydroquin-azolin-3-yl) carbazates 4 and 5 and 2-halomethyl-3-hetarylquinazolin--4-(3H)-ones 8 and 9 were obtained by reacting 2-halomethyl-4H-3,1-benzoaxin-4-ones (12) with alkyl carbazates and hetarylamines, respectively. Some of the carbazates 4 and 5 were obtained alternatively, by treatment of N-(2)-(2-aminobenzoyl)carbazate 15 with haloacetyl halides. The t-butyl carbazates 5 were converted into 3-amino-2-halomethylquin-azolin-4(3H)-ones (6), some of which were further converted into 3-(2,5-dimethylpyrrol-1-yl)-2-halomethylquinazolin-4(3H)-ones (7). 3-Amino-2-bromomethylquinazolin-4(3H)-one (6b) was also obtained by brominating its 2-methyl analogue 1 with cyanogen bromide.

  DOI：

  10.1016/s0040-4020(01)80886-3