2-(p-tolylamino)cyclohexa-2,5-diene-1,4-dione | 57182-48-6

• 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: 2-(p-tolylamino)cyclohexa-2,5-diene-1,4-dione
• 英文别名: p-toluidino-[1,4]benzoquinone；p-Toluidino-[1,4]benzochinon；2-(p-Tolylamino)cyclohexa-2,5-diene-1,4-dione；2-(4-methylanilino)cyclohexa-2,5-diene-1,4-dione
• CAS: 57182-48-6
• 化学式: C₁₃H₁₁NO₂
• 分子量: 213.236
• InChiKey: AXHABQXADKLDMB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  46.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-(p-tolylamino)cyclohexa-2,5-diene-1,4-dione 在 乙醇 、 硫酸 作用下， 生成 [(2,5-dihydroxy-4-p-toluidino-phenyl)-p-tolyl-amino]-[1,4]benzoquinone
  参考文献：
  名称：

  Suida, Justus Liebigs Annalen der Chemie, 1918, vol. 416, p. 169

  摘要：

  DOI：
• 作为产物：
  描述：

  乙烷,三氯氟- 、 对苯醌 以 乙醇 为溶剂， 生成 2-(p-tolylamino)cyclohexa-2,5-diene-1,4-dione
  参考文献：
  名称：

  Iskander, M. L.; Medien, H. A. A.; Nashed, S., Zeitschrift fur Physikalische Chemie (Leipzig), 1988, vol. 269, # 6, p. 1183 - 1193

  摘要：

  DOI：

文献信息

• Synthesis of 3-[(N-carboalkoxy)ethylamino]-indazole-dione derivatives and their biological activities on human liver carbonyl reductase
  作者：Solomon Berhe、Andrew Slupe、Choice Luster、Henry A. Charlier、Don L. Warner、Leon H. Zalkow、Edward M. Burgess、Nkechi M. Enwerem、Oladapo Bakare

  DOI：10.1016/j.bmc.2009.11.011

  日期：2010.1

  A series of indazole-dione derivatives were synthesized by the 1,3-dipolar cycloaddition reaction of appropriate substituted benzoquinones or naphthoquinones and N-carboalkoxyamino diazopropane derivatives. These compounds were evaluated for their effects on human carbonyl reductase. Several of the analogs were found to serve as substrates for carbonyl reductase with a wide range of catalytic efficiencies, while four analogs display inhibitory activities with IC50 values ranging from 3-5 mu M. Two of the inhibitors were studied in greater detail and were found to be noncompetitive inhibitors against both NADPH and menadione with K-I values ranging between 2 and 11 mu M. Computational studies suggest that conformation of the compounds may determine whether the indazole-diones bind productively to yield product or nonproductively to inhibit the enzyme. (C) 2009 Elsevier Ltd. All rights reserved.
• Suida,H.; Suida,W., Justus Liebigs Annalen der Chemie, 1918, vol. 416, p. 160
  作者：Suida,H.、Suida,W.

  DOI：——

  日期：——
• Heller, Justus Liebigs Annalen der Chemie, 1919, vol. 418, p. 263
  作者：Heller

  DOI：——

  日期：——
• DE300706
  申请人：——

  公开号：——

  公开（公告）日：——
• Iskander, M. L.; Medien, H. A. A.; Nashed, S., Zeitschrift fur Physikalische Chemie (Leipzig), 1988, vol. 269, # 6, p. 1183 - 1193
  作者：Iskander, M. L.、Medien, H. A. A.、Nashed, S.

  DOI：——

  日期：——