3-nitro-N,N,2-trimethylbenzamide | 39053-38-8

• 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-nitro-N,N,2-trimethylbenzamide
• 英文别名: 2-methyl-3-nitro-benzoic acid dimethylamide；2-Methyl-3-nitro-benzoesaeure-dimethylamid；N,N,2-trimethyl-3-nitrobenzamide
• CAS: 39053-38-8
• 化学式: C₁₀H₁₂N₂O₃
• mdl: MFCD01211898
• 分子量: 208.217
• InChiKey: HKJXXTILQCZEBH-UHFFFAOYSA-N

物化性质

• 沸点：
  365.3±35.0 °C(Predicted)
• 密度：
  1.204±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  15
• 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：
  66.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  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
• 作为产物：
  描述：

  2-甲基-3-硝基苯甲酸 在 氯化亚砜 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 1.0h， 生成 3-nitro-N,N,2-trimethylbenzamide
  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

文献信息

• Indole derivatives as somatostatin agonists or antagonists
  申请人：Abe Hidenori

  公开号：US20060223826A1

  公开（公告）日：2006-10-05

  The present invention provide a compound of the formula (I) wherein ring A represents an aromatic ring optionally having substituents; B, Y and Ya are the same or different and each represents a bond, etc.; R 1 and R 2 are the same or different and each represents a hydrogen atom, etc.; R 3 represents a hydrogen atom, etc.; R 4 and R 5 are the same or different and each represents a hydrogen, etc.; R 6 represents an indolyl group optionally having substituents; and Z and Za are the same or different and each represents a hydrogen atom, etc.; or a salt thereof or a prodrug thereof, having a somatostatin receptor binding inhibition activity and is useful for preventing and/or treating diseases associated with somatostatin.

  本发明提供了一种化合物(I)的公式，其中环A代表一种芳香环，可选地具有取代基; B、Y和Ya相同或不同，每个代表一种键等; R1和R2相同或不同，每个代表一个氢原子等; R3代表一个氢原子等; R4和R5相同或不同，每个代表一个氢等; R6代表一种吲哚基，可选地具有取代基; Z和Za相同或不同，每个代表一个氢原子等; 或其盐或前药，具有生长抑素受体结合抑制活性，并用于预防和/或治疗与生长抑素相关的疾病。
• van Scherpenzeel, Recueil des Travaux Chimiques des Pays-Bas, 1901, vol. 20, p. 169
  作者：van Scherpenzeel

  DOI：——

  日期：——
• Synthesis and biological evaluation of 3-arylisoquinolines as antitumor agents
  作者：Won-Jea Cho、Myun-Ji Park、Byung-Ho Chung、Chong-Ok Lee

  DOI：10.1016/s0960-894x(97)10190-1

  日期：1998.1

  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.
• Synthesis and comparative molecular field analysis (CoMFA) of antitumor 3-arylisoquinoline derivatives
  作者：Won-Jea Cho、Eui-Ki Kim、Myun-Ji Park、Sang-Un Choi、Chong-Ock Lee、Seung Hoon Cheon、Bo-Gil Choi、Byung-Ho Chung

  DOI：10.1016/s0968-0896(98)80019-9

  日期：1998.12

  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.