1-(2,4,5-三甲基-1H-咪唑-1-基)乙酮 | 139261-08-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1-(2,4,5-三甲基-1H-咪唑-1-基)乙酮
• 英文名称: 1-acetyl-2,4,5-trimethylimidazole
• 英文别名: 1-Acetyl-2,4,5-trimethylimidazol；1-(2,4,5-Trimethyl-1H-imidazol-1-yl)ethanone；1-(2,4,5-trimethylimidazol-1-yl)ethanone
• CAS: 139261-08-8
• 化学式: C₈H₁₂N₂O
• mdl: MFCD18808261
• 分子量: 152.196
• InChiKey: TYLJWDFIKPWEGA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  34.9
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-(2,4,5-三甲基-1H-咪唑-1-基)乙酮 、 1-溴-三氟对二甲苯 以 乙腈 为溶剂， 反应 4.0h， 以67%的产率得到1-(4-trifluoromethylbenzyl)-2,4,5-trimethylimidazole
  参考文献：
  名称：

  Synthesis, acidity and 19F NMR characteristics of imidazoles bearing 1-fluorinated substituents with potential application as probes for intracellular pH determination

  摘要：

  A series of 1-substituted imidazoles containing fluorine have been prepared. These compounds were identified as potentially useful probes for intracellular pH determination based on F-19 NMR. Key parameters including pK(a), F-19 NMR chemical shift sensitivity, water solubility and low toxicity were identified and included in the target molecule selection process. The pK(a) and F-19 NMR parameters of the molecules are reported and vends analysed. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(97)00487-0
• 作为产物：
  描述：

  2,4,5-trimethylimidazole hydrochloride 在 sodium ethanolate 、 三乙胺 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 6.0h， 生成 1-(2,4,5-三甲基-1H-咪唑-1-基)乙酮
  参考文献：
  名称：

  Kuhn, Norbert; Henkel, Gerald; Kreutzberg, Joerg, Zeitschrift fur Naturforschung, B: Chemical Sciences, 1991, vol. 46, # 12, p. 1706 - 1712

  摘要：

  DOI：

文献信息

• MATERIAL FOR ORGANIC ELECTROLUMINESCENT ELEMENT, AND ORGANIC ELECTROLUMINESCENT ELEMENT
  申请人：Morishita Hironobu

  公开号：US20100187519A1

  公开（公告）日：2010-07-29

  A material for an organic electroluminescence device including at least one of compounds shown by the following formula (Ia), (Ib), (IIa), (IIb), (III), (IVa) or (IVb):
• US8372527B2
  申请人：——

  公开号：US8372527B2

  公开（公告）日：2013-02-12
• Synthesis, acidity and 19F NMR characteristics of imidazoles bearing 1-fluorinated substituents with potential application as probes for intracellular pH determination
  作者：Jacquie L. Harper、Robin A.J. Smith、Jennifer J. Bedford、John P. Leader

  DOI：10.1016/s0040-4020(97)00487-0

  日期：1997.6

  A series of 1-substituted imidazoles containing fluorine have been prepared. These compounds were identified as potentially useful probes for intracellular pH determination based on F-19 NMR. Key parameters including pK(a), F-19 NMR chemical shift sensitivity, water solubility and low toxicity were identified and included in the target molecule selection process. The pK(a) and F-19 NMR parameters of the molecules are reported and vends analysed. (C) 1997 Elsevier Science Ltd.
• Kuhn, Norbert; Henkel, Gerald; Kreutzberg, Joerg, Zeitschrift fur Naturforschung, B: Chemical Sciences, 1991, vol. 46, # 12, p. 1706 - 1712
  作者：Kuhn, Norbert、Henkel, Gerald、Kreutzberg, Joerg

  DOI：——

  日期：——