N-(3-cyano-2-methylphenyl)acetamide | 70946-79-1

• 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: N-(3-cyano-2-methylphenyl)acetamide
• 英文别名: 2-methyl-3-acetylamino-benzonitrile；3-Acetamido-2-methyl-benzonitril
• CAS: 70946-79-1
• 化学式: C₁₀H₁₀N₂O
• 分子量: 174.202
• InChiKey: VTUPGPGMFTYXDB-UHFFFAOYSA-N

物化性质

• 沸点：
  348.2±30.0 °C(Predicted)
• 密度：
  1.13±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  52.9
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  N-(3-cyano-2-methylphenyl)acetamide 在 bis(dibenzylideneacetone)-palladium⁽⁰⁾ 盐酸 、 溴 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 4-Amino-3-methylbenzene-1,2-dicarbonitrile
  参考文献：
  名称：

  Tandem optimization of target activity and elimination of mutagenic potential in a potent series of N-aryl bicyclic hydantoin-based selective androgen receptor modulators

  摘要：

  Pharmacokinctic studies in cynomolgus monkeys with a novel prototype selective androgen receptor modulator revealed trace amounts of an aniline fragment released through hydrolytic metabolism. This aniline fragment was determined to be mutagenic in an Ames assay. subsequent concurrent optimization for target activity and avoidance of mutagenicity led to the identification of a pharmacologically superior clinical candidate without mutagenic potential. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.01.076
• 作为产物：
  描述：

  3-氨基-2-甲基-苯甲腈 、 乙酸酐 在 sodium hydroxide 、 溶剂黄146 作用下， 生成 N-(3-cyano-2-methylphenyl)acetamide
  参考文献：
  名称：

  Tandem optimization of target activity and elimination of mutagenic potential in a potent series of N-aryl bicyclic hydantoin-based selective androgen receptor modulators

  摘要：

  Pharmacokinctic studies in cynomolgus monkeys with a novel prototype selective androgen receptor modulator revealed trace amounts of an aniline fragment released through hydrolytic metabolism. This aniline fragment was determined to be mutagenic in an Ames assay. subsequent concurrent optimization for target activity and avoidance of mutagenicity led to the identification of a pharmacologically superior clinical candidate without mutagenic potential. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.01.076

文献信息

• Complement pathway modulators and uses thereof
  申请人：ADAMS Christopher Michael

  公开号：US20130296377A1

  公开（公告）日：2013-11-07

  The present invention provides a compound of formula I: a method for manufacturing the compounds of the invention, and its therapeutic uses. The present invention further provides a combination of pharmacologically active agents and a pharmaceutical composition.

  本发明提供了一种化合物I的方法：制造本发明化合物的方法及其治疗用途。本发明还提供了一种药理活性剂的组合以及一种药物组成。
• COMPLEMENT PATHWAY MODULATORS AND USES THEREOF
  申请人：Novartis AG

  公开号：EP2855456A1

  公开（公告）日：2015-04-08
• US4266060A
  申请人：——

  公开号：US4266060A

  公开（公告）日：1981-05-05
• US4444776A
  申请人：——

  公开号：US4444776A

  公开（公告）日：1984-04-24
• US9056874B2
  申请人：——

  公开号：US9056874B2

  公开（公告）日：2015-06-16