3-[(4-acetylphenyl)amino]benzonitrile | 852927-19-6

• 英文名称: 3-[(4-acetylphenyl)amino]benzonitrile
• 英文别名: 3-(4-Acetylanilino)benzonitrile
• CAS: 852927-19-6
• 化学式: C₁₅H₁₂N₂O
• 分子量: 236.273
• InChiKey: ZFMFRYUWGILCCL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  52.9
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  间氨基苯甲腈 、 4-溴苯乙酮 在 奎宁环 、 乙二醇二甲醚溴化镍 、 锌 作用下， 以 二甲基亚砜 为溶剂， 以59 %的产率得到3-[(4-acetylphenyl)amino]benzonitrile
  参考文献：
  名称：

  通过共振声混合实现的高通量机械化学镍催化交叉偶联胺化

  摘要：

  近年来，机械化学已被公认为化学合成的高效、实用和可持续的替代方案。秉承绿色化学的原则，机械化学能够实现无溶剂、更快、节能的反应，从而减少废物产生并提高原子经济性。在此，我们提出了一种由共振声学混合（RAM）实现的新型镍催化机械化学高通量实验（HTE）胺化方案。通过应用加速筛选和优化方案，开发的 C-N 交叉偶联反应避免了可能的污染、放大挑战和平行反应限制。反应中溶剂量的减少和所需试剂的最少量突出了我们的方法相对于最常见的溶剂型反应的优势，符合可持续性和资源效率的原则。此外，机械化学方法证明了无需额外优化即可无缝扩展至数克规模，强调了其简化、环保和大规模工业生产的潜力。

  DOI：

  10.1039/d4gc01790k

文献信息

• Nitroso derivatives of diphenylamine
  申请人：Lardy Claude

  公开号：US20070123586A1

  公开（公告）日：2007-05-31

  The invention relates to a compound of the formula I in which: R 1 represents, independently of each other, a halogen atom; an aliphatic hydrocarbon-based group optionally substituted and/or optionally interrupted by one or more oxygen or sulfur atoms; a nitro group; a cyano group; an amino group; a mono- or dialkylamino group; an alkylcarbonyl group; a carboxyl group; an alkylcarbonylamino group; an alkylsulfonyl group; R 2 represents, independently of each other, a cyano group; a hydroxyl group, an alkylcarbonyl group; a carboxyl group; an alkoxycarbonyl group; an unsubstituted amide group; or a linear or branched alkyl group substituted by a cyano, hydroxyl, carboxyl, alkoxycarbonyl or unsubstituted amide group; i and j independently being 1 to 5, with the exclusion of the compound for which i and j=1 and R 1 =carboxyl and R 2 =alkoxycarbonyl or R 1 =CF 3 and R 2 =carboxyl, and also the pharmaceutically acceptable derivatives, salts, solvates and stereoisomers thereof, including mixtures thereof in all proportions.

  本发明涉及一种具有公式I的化合物，其中：R1分别表示卤素原子；一种基于脂肪族的羟基烃基团，可选地被一个或多个氧或硫原子取代和/或中断；硝基基团；氰基团；氨基团；一种单烷基或二烷基氨基团；烷基羰基基团；羧基团；烷基羰基氨基基团；烷基磺酰基基团；R2分别表示氰基团；羟基团；烷基羰基基团；羧基团；烷氧羰基基团；未取代酰胺基团；或线性或支链烷基团，被氰基，羟基，羧基，烷氧羰基或未取代酰胺基团取代；i和j分别独立地为1到5，除了i和j=1且R1=羧基和R2=烷氧羰基或R1=CF3和R2=羧基的化合物之外，还包括其药学上可接受的衍生物，盐，溶剂和立体异构体，包括所有比例的混合物。
• Diphenylamine derivatives
  申请人：Lardy Claude

  公开号：US20070129433A1

  公开（公告）日：2007-06-07

  The invention relates to compounds of the formula (I) in which: i and j=1; R 1 is in position 3 or 4 on the phenyl ring and represents a cyano group, an alkoxy group substituted by halogen, a thioalkyl group, an alkylcarbonyl group or an alkylsulfonyl group; and R 2 represents a carboxyl group, an aikoxycarbonyl group, an alkylcarbonyl group, an unsubstituted amide group or a linear or branched alkyl group substituted by a cyano, hydroxyl, cabboxyl, aikoxycarbonyl or unsubstituted amide group; and also the pharmaceutically acceptable derivatives, salts, solvates and stereoisomers thereof, including mixtures thereof in all proportions.

  本发明涉及式(I)的化合物，其中：i和j=1；R1位于苯环上的3或4位置，并表示氰基，被卤素取代的烷氧基，硫代烷基，烷基羰基基团或烷基磺酰基团；R2表示羧基，烷氧羰基基团，烷基羰基基团，未取代酰胺基团或被氰基，羟基，羧基，烷氧羰基或未取代酰胺基团取代的线性或支链烷基；以及其药学上可接受的衍生物，盐，溶剂合物和立体异构体，包括所有比例的混合物。
• DIPHENYLAMINE DERIVATIVES
  申请人：Merk Patent Gmbh

  公开号：EP1687253A2

  公开（公告）日：2006-08-09
• [EN] DIPHENYLAMINE DERIVATIVES<br/>[FR] DERIVES DE IPHENYLAMINE
  申请人：MERCK PATENT GMBH

  公开号：WO2005051888A2

  公开（公告）日：2005-06-09

  The invention relates to compounds of the formula (I) in which: i and j=1; R1 is in position 3 or 4 on the phenyl ring and represents a cyano group, an alkoxy group substituted by halogen, a thioalkyl group, an alkylcarbonyl group or an alkylsulfonyl group; and R2 represents a carboxyl group, an aikoxycarbonyl group, an alkylcarbonyl group, an unsubstituted amide group or a linear or branched alkyl group substituted by a cyano, hydroxyl, carboxyl, aikoxycarbonyl or unsubstituted amide group; and also the pharmaceutically acceptable derivatives, salts, solvates and stereoisomers thereof, including mixtures thereof in all propor­tions.