7-bromo-2-((dimethylamino)methylene)-4,4-dimethyl-3,4-dihydronaphthalen-1(2H)-one | 219132-53-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 四氢化萘
• 英文名称: 7-bromo-2-((dimethylamino)methylene)-4,4-dimethyl-3,4-dihydronaphthalen-1(2H)-one
• 英文别名: 7-bromo-2-(dimethylaminomethylidene)-4,4-dimethyl-3H-naphthalen-1-one
• CAS: 219132-53-3
• 化学式: C₁₅H₁₈BrNO
• 分子量: 308.218
• InChiKey: YBHRUIDFVQHJLX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  20.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  7-bromo-2-((dimethylamino)methylene)-4,4-dimethyl-3,4-dihydronaphthalen-1(2H)-one 、 4-甲基苯肼盐酸盐 以 乙醇 为溶剂， 反应 2.0h， 以82.9%的产率得到8-bromo-5,5-dimethyl-1-p-tolyl-4,5-dihydro-1H-benzo[g]indazole
  参考文献：
  名称：

  Conformationally restricted novel pyrazole derivatives: Synthesis of 1,8-disubstituted 5,5-dimethyl-4,5-dihydro-1H-benzo[g]indazoles as a new class of PDE4 inhibitors

  摘要：

  A number of novel 1,8-disubstituted 5,5-dimethyl-4,5-dihydro-1H-benzo[g]indazoles based on a conformationally restricted pyrazole framework have been designed as potential inhibitors of PDE4. All these compounds were readily prepared by using simple chemistry strategy. The in vitro PDE4B inhibitory properties and molecular modeling studies of some of the compounds synthesized along with the X-ray single crystal data of a representative compound is presented. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.03.029
• 作为产物：
  描述：

  N,N-二甲基甲酰胺二甲基缩醛 、 7-溴-4,4-二甲基-1-四氢萘酮 以 甲苯 为溶剂， 反应 2.0h， 以76.2%的产率得到7-bromo-2-((dimethylamino)methylene)-4,4-dimethyl-3,4-dihydronaphthalen-1(2H)-one
  参考文献：
  名称：

  Conformationally restricted novel pyrazole derivatives: Synthesis of 1,8-disubstituted 5,5-dimethyl-4,5-dihydro-1H-benzo[g]indazoles as a new class of PDE4 inhibitors

  摘要：

  A number of novel 1,8-disubstituted 5,5-dimethyl-4,5-dihydro-1H-benzo[g]indazoles based on a conformationally restricted pyrazole framework have been designed as potential inhibitors of PDE4. All these compounds were readily prepared by using simple chemistry strategy. The in vitro PDE4B inhibitory properties and molecular modeling studies of some of the compounds synthesized along with the X-ray single crystal data of a representative compound is presented. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.03.029