1-(4-bromo-7-chloro-3-phenylisoquinolin-1-yl)-1,3-di-p-tolylurea | 1261031-66-6

• 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-7-chloro-3-phenylisoquinolin-1-yl)-1,3-di-p-tolylurea
• 英文别名: 1-(4-Bromo-7-chloro-3-phenylisoquinolin-1-yl)-1,3-bis(4-methylphenyl)urea；1-(4-bromo-7-chloro-3-phenylisoquinolin-1-yl)-1,3-bis(4-methylphenyl)urea
• CAS: 1261031-66-6
• 化学式: C₃₀H₂₃BrClN₃O
• 分子量: 556.889
• InChiKey: VDLILYVUIBAVNZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.4
• 重原子数：
  36
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  45.2
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  5-chloro-2(2-phenylethynyl)benzaldehyde oxime 在 三乙烯二胺 、 oxone||potassium monopersulfate triple salt 、 sodium bromide 作用下， 以 水 为溶剂， 反应 20.0h， 生成 1-(4-bromo-7-chloro-3-phenylisoquinolin-1-yl)-1,3-di-p-tolylurea
  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

• 1-(Isoquinolin-1-yl)urea Library Generation via Three-Component Reaction of 2-Alkynylbenzaldoxime, Carbodiimide, with Electrophile
  作者：Shengqing Ye、Huanhuan Wang、Jie Wu

  DOI：10.1021/co100026y

  日期：2011.3.14

  A novel and highly efficient three-component reaction of 2-alkynylbenzaldoxime, carbodiimide, with electrophile (bromine or iodine monochloride) is disclosed, which generates 1-(4-haloisoquinolin-1-yl)ureas in good yields under mild conditions. Subsequent palladium-catalyzed Suzuki−Miyaura coupling reaction is introduced, leading to the diverse 1-(isoquinolin-1-yl)ureas.

  公开了2-炔基苯甲肟，碳二亚胺与亲电试剂（溴或一氯化碘）的新颖且高效的三组分反应，其在温和条件下以高收率产生1-（4-卤代异喹啉-1-基）脲。随后引入了钯催化的Suzuki-Miyaura偶联反应，从而产生了多种1-（异喹啉-1-基）脲。
• 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.