1-(5-氨基-2,4-二甲基-苯基)-乙酮 | 13621-22-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 1-(5-氨基-2,4-二甲基-苯基)-乙酮
• 英文名称: 1-(5-amino-2,4-dimethyl-phenyl)-ethanone
• 英文别名: 1-(5-Amino-2,4-dimethyl-phenyl)-aethanon；6-Amino-4-acetyl-m-xylol；5-Amino-2.4-dimethyl-acetophenon；1-(5-Amino-2,4-dimethylphenyl)ethanone
• CAS: 13621-22-2
• 化学式: C₁₀H₁₃NO
• 分子量: 163.219
• InChiKey: OZCJSMHHEABGGV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  12
• 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：
  43.1
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-(5-氨基-2,4-二甲基-苯基)-乙酮 在 氢氧化钾 、 一水合肼 作用下， 生成 5-乙基-2,4-二甲基苯胺
  参考文献：
  名称：

  Eckert et al., Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1951, vol. 233, p. 1461

  摘要：

  DOI：
• 作为产物：
  描述：

  1-(2,4-二甲基-5-硝基苯基)乙酮 在 盐酸 、 tin 作用下， 生成 1-(5-氨基-2,4-二甲基-苯基)-乙酮
  参考文献：
  名称：

  Claus, Journal fur praktische Chemie (Leipzig 1954), 1890, vol. <2> 41, p. 486

  摘要：

  DOI：

文献信息

• Utility of Complementary Molecular Reactivity and Molecular Recognition (CMR/R) Technology and Polymer-Supported Reagents in the Solution-Phase Synthesis of Heterocyclic Carboxamides
  作者：John J. Parlow、Deborah A. Mischke、Scott S. Woodard

  DOI：10.1021/jo970571i

  日期：1997.8.1

  The use of our recently reported chemical library purification strategy in the development of a herbicidal lead, N-(3-benzoylphenyl)-3-(1,1-dimethylethyl)-1-methyl-1H-pyrazole-5-carboxamide (3), is described. The approach applying fundamental properties of complementary molecular reactivity and molecular recognition (CMR/R) as the basis for a general purification strategy was utilized. Polymeric reagents were used in the synthesis to generate reactive species involved in product formation, and complementary molecular reactivity/molecular recognition polymer 8 (CMR/R polymer 8) was used in the solution-phase syntheses of building blocks, primary libraries, and lead refinement libraries. An extension of the CMR/R methodology was applied, utilizing a sequestration enabling reagent (SER), transforming a reactant into an electrophilic species sequestrable by CMR/R polymer 8. This library purification strategy enabled rapid lead generation and lead refinement to afford herbicide 27o. The CMR/R solid-phase purification technique enabled a simple, general, and powerful protocol, eliminating the usual tedious and time-consuming methods required for solution-phase product purification. The result was the synthesis of hundreds of compounds, prepared in a relatively short time, leading to a compound with a 4-fold improvement in herbicidal activity over the initial lead.
• Claus, Journal fur praktische Chemie (Leipzig 1954), 1890, vol. <2> 41, p. 486
  作者：Claus

  DOI：——

  日期：——
• Eckert et al., Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1951, vol. 233, p. 1461
  作者：Eckert et al.

  DOI：——

  日期：——