2-(4-fluorophenyl)-4,5-dimethyl-1-m-tolyl-1H-imidazole | 1326708-47-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-(4-fluorophenyl)-4,5-dimethyl-1-m-tolyl-1H-imidazole
• 英文别名: 2-(4-Fluorophenyl)-4,5-dimethyl-1-(3-methylphenyl)imidazole；2-(4-fluorophenyl)-4,5-dimethyl-1-(3-methylphenyl)imidazole
• CAS: 1326708-47-7
• 化学式: C₁₈H₁₇FN₂
• 分子量: 280.345
• InChiKey: OLJPDDBJYATVFB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  17.8
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  对氟苯甲醛 、 2,3-丁二酮 、 3-甲基苯胺 在 ammonium acetate 作用下， 以 乙醇 为溶剂， 以55%的产率得到2-(4-fluorophenyl)-4,5-dimethyl-1-m-tolyl-1H-imidazole
  参考文献：
  名称：

  Spectrofluorometric studies on the binding interaction of bioactive imidazole with bovine serum albumin: A DFT based ESIPT process

  摘要：

  Bioactive imidazole derivatives were synthesized and characterized by NMR spectra, mass and CHN analysis. An excited state intramolecular proton transfer (ESIPT) process in hydroxy imidazole has been studied using emission spectroscopy. In hydrocarbon solvent, the tautomer emission predominates over the normal emission and in alcoholic solvent like ethanol; a dramatic enhancement of normal emission is observed which was due to increased solvation. DFT calculation on energy, charge distribution of the rotamers in the ground and excited states of the imidazole derivative were performed and discussed. PES calculation indicates that the energy barrier for the interconversion of two rotamers is too high in the excited state than in the ground state. The interaction between bioactive imidazole derivative and bovine serum albumin (BSA) was investigated. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2011.04.049

文献信息

• Spectrofluorometric studies on the binding interaction of bioactive imidazole with bovine serum albumin: A DFT based ESIPT process
  作者：Jayaraman Jayabharathi、Venugopal Thanikachalam、Kanagarathinam Saravanan、Marimuthu Venkatesh Perumal

  DOI：10.1016/j.saa.2011.04.049

  日期：2011.9

  Bioactive imidazole derivatives were synthesized and characterized by NMR spectra, mass and CHN analysis. An excited state intramolecular proton transfer (ESIPT) process in hydroxy imidazole has been studied using emission spectroscopy. In hydrocarbon solvent, the tautomer emission predominates over the normal emission and in alcoholic solvent like ethanol; a dramatic enhancement of normal emission is observed which was due to increased solvation. DFT calculation on energy, charge distribution of the rotamers in the ground and excited states of the imidazole derivative were performed and discussed. PES calculation indicates that the energy barrier for the interconversion of two rotamers is too high in the excited state than in the ground state. The interaction between bioactive imidazole derivative and bovine serum albumin (BSA) was investigated. (C) 2011 Elsevier B.V. All rights reserved.