4-氨基苯庚酮 | 53033-83-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4-氨基苯庚酮
• 英文名称: 4'-aminoheptanoylphenone
• 英文别名: p-aminoheptylphenone；Hexyl-<4-amino-phenyl>-keton；Hexyl-(4-amino-phenyl)-keton；p-Amino enanthophenone；1-(4-aminophenyl)heptan-1-one
• CAS: 53033-83-3
• 化学式: C₁₃H₁₉NO
• 分子量: 205.3
• InChiKey: RPQVIDVZOLKLQP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  15
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  43.1
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2922399090

反应信息

• 作为反应物：
  描述：

  4-氨基苯庚酮 生成 [4-[(4-Heptanoylphenyl)diazenyl]phenyl] 3-methylpentanoate
  参考文献：
  名称：

  Poeti, Giovanni; Fanelli, Enzo; Delamare, Laurent, Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals, 1992, vol. 213, p. 145 - 152

  摘要：

  DOI：
• 作为产物：
  描述：

  4-Hept-1-ynyl-phenylamine 在 盐酸 、 sodium sulfide 作用下， 以 甲醇 为溶剂， 反应 0.75h， 以71%的产率得到4-氨基苯庚酮
  参考文献：
  名称：

  An efficient method for preparation of 3,5-diamino-6-chloropyrazin-2-yl alkyl ketones using a novel acetylene hydration method

  摘要：

  DOI：

  10.1021/jo00266a049

文献信息

• Synthesis and methemoglobinemia-inducing properties of analogues of para-aminopropiophenone designed as humane rodenticides
  作者：David Rennison、Daniel Conole、Malcolm D. Tingle、Junpeng Yang、Charles T. Eason、Margaret A. Brimble

  DOI：10.1016/j.bmcl.2013.10.046

  日期：2013.12

  A number of structural analogues of the known toxicant para-aminopropiophenone (PAPP) have been prepared and evaluated for their capacity to induce methemoglobinemia-with a view to their possible application as humane pest control agents. It was found that an optimal lipophilicity for the formation of methemoglobin (metHb) in vitro existed for alkyl analogues of PAPP (aminophenones 1-20; compound 6 metHb% = 74.1 +/- 2). Besides lipophilicity, this structural sub-class suggested there were certain structural requirements for activity, with both branched (10-16) and cyclic (17-20) alkyl analogues exhibiting inferior in vitro metHb induction. Of the four candidates (compounds 4, 6, 13 and 23) evaluated in vivo, 4 exhibited the greatest toxicity. In parallel, aminophenone bioisosteres, including oximes 30-32, sulfoxide 33, sulfone 34 and sulfonamides 35-36, were found to be inferior metHb inducers to lead ketone 4. Closer examination of Hammett substituent constants suggests that a particular combination of the field and resonance parameters may be significant with respect to the redox mechanisms behind PAPPs metHb toxicity. (C) 2013 Elsevier Ltd. All rights reserved.
• CHAPDELAINE, MARC J.;WARWICK, PAUL J.;SHAW, ANDREW, F. ORG. CHEM., 54,(1989) N, C. 1218-1221
  作者：CHAPDELAINE, MARC J.、WARWICK, PAUL J.、SHAW, ANDREW

  DOI：——

  日期：——