1-(4-bromo-3-(4-chlorophenyl)-7-fluoroisoquinolin-1-yl)-1,3-bis(4-chlorophenyl)urea | 1579296-31-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 1-(4-bromo-3-(4-chlorophenyl)-7-fluoroisoquinolin-1-yl)-1,3-bis(4-chlorophenyl)urea
• 英文别名: 1-[4-Bromo-3-(4-chlorophenyl)-7-fluoroisoquinolin-1-yl]-1,3-bis(4-chlorophenyl)urea；1-[4-bromo-3-(4-chlorophenyl)-7-fluoroisoquinolin-1-yl]-1,3-bis(4-chlorophenyl)urea
• CAS: 1579296-31-3
• 化学式: C₂₈H₁₆BrCl₃FN₃O
• 分子量: 615.716
• InChiKey: DIOOYDXUOPQVCU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.1
• 重原子数：
  37
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  45.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  双(4-氯苯基)碳二亚胺 、 4-bromo-3-(4-chlorophenyl)-7-fluoroisoquinoline 2-oxide 在 三乙烯二胺 作用下， 以 水 为溶剂， 反应 20.0h， 生成 1-(4-bromo-3-(4-chlorophenyl)-7-fluoroisoquinolin-1-yl)-1,3-bis(4-chlorophenyl)urea
  参考文献：
  名称：

  Facile assembly of 1-(4-haloisoquinolin-1-yl)ureas via a reaction of 2-alkynylbenzaldoxime, carbodiimide, and halide in water

  摘要：

  1-(4-Haloisoquinolin-1-yl)ureas are generated efficiently via a tandem reaction of 2-allcynylbenzal doxime, carbodiimide, with halide in water. The process involves the generation of halonium ion in situ by employment of Nal/oxone or NaBr/oxone as the promoters. This green process proceeds smoothly and efficiently, accommodating a variety of substituents to generate the desired products. (c) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2014.02.026

文献信息

• Facile assembly of 1-(4-haloisoquinolin-1-yl)ureas via a reaction of 2-alkynylbenzaldoxime, carbodiimide, and halide in water
  作者：Lifang Lai、Huanhuan Wang、Jie Wu

  DOI：10.1016/j.tet.2014.02.026

  日期：2014.4

  1-(4-Haloisoquinolin-1-yl)ureas are generated efficiently via a tandem reaction of 2-allcynylbenzal doxime, carbodiimide, with halide in water. The process involves the generation of halonium ion in situ by employment of Nal/oxone or NaBr/oxone as the promoters. This green process proceeds smoothly and efficiently, accommodating a variety of substituents to generate the desired products. (c) 2014 Elsevier Ltd. All rights reserved.