3-amino-N,N,2-trimethylbenzamide | 39062-73-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-amino-N,N,2-trimethylbenzamide
• CAS: 39062-73-2
• 化学式: C₁₀H₁₄N₂O
• 分子量: 178.234
• InChiKey: GOSIRQMOIMXAQS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  46.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  聚合甲醛 、 3-amino-N,N,2-trimethylbenzamide 在 sodium cyanoborohydride 、 zinc(II) chloride 作用下， 以 甲醇 、 水 为溶剂， 以99%的产率得到3-dimethylamino-2-methyl-N,N-dimethylbenzamide
  参考文献：
  名称：

  Synthesis and comparative molecular field analysis (CoMFA) of antitumor 3-arylisoquinoline derivatives

  摘要：

  In this study a series of 3-arylisoquinoline derivatives were synthesized and cytotoxicity against human melanoma tumor cell evaluated, and a three dimensional quantitative structure-activity relationship was investigated using the comparative molecular field analysis (CoMFA). The results suggested that the electrostatic, steric and hydrophobic factors of 3-arylisoquinolines were strongly correlated with the antitumor activity. Considerable predictive ability (cross-validated r(2) as high as 0.721) was obtained through CoMFA, (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(98)80019-9
• 作为产物：
  描述：

  3-nitro-N,N,2-trimethylbenzamide 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 生成 3-amino-N,N,2-trimethylbenzamide
  参考文献：
  名称：

  Synthesis and biological evaluation of 3-arylisoquinolines as antitumor agents

  摘要：

  To investigate the structure-activity relationship of 7,8-dimethoxy-2-methyl-3-(4,5-methylenedioxy-2-vinylphenyl)isoquinolin-1(2H)-one 2, diverse substituted 3-arylisoquinolines were synthesized and tested in vitro antitumor activity against five human tumor cell lines. The results showed a broad antitumor spectrum for a series of 3-arylisoquinolines. (C) 1997 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(97)10190-1

文献信息

• US8288552B2
  申请人：——

  公开号：US8288552B2

  公开（公告）日：2012-10-16