1-(2-aminophenyl)-2-methyl-4-nitroimidazole | 413617-52-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(2-aminophenyl)-2-methyl-4-nitroimidazole
• 英文别名: 2-(2-Methyl-4-nitroimidazol-1-yl)aniline
• CAS: 413617-52-4
• 化学式: C₁₀H₁₀N₄O₂
• 分子量: 218.215
• InChiKey: JLVWFMAEBKNIMO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  89.7
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-甲基-1,4-二硝基咪唑 、 邻苯二胺 以 甲醇 、 水 为溶剂， 生成 1-(2-aminophenyl)-2-methyl-4-nitroimidazole
  参考文献：
  名称：

  1-(2′-Aminophenyl)- and 1-(2′-hydroxyphenyl)-2-methyl-4-nitroimidazole: Crystallizing with two molecules in the asymmetric unit

  摘要：

  Two similar 4-nitroimidazole derivatives, 1-(2'-aminophenyl)-2-methyl-4-nitroimidazole, C10H9N3O3, and 1-(2'-hydroxyphenyl)-2methyl-4-nitroimidazole, C10H10N4O2, crystallize with two molecules in the asymmetric unit (Z'=2). Packing conflicts may result from tendency towards closing hydrogen-bonded rings (dimer for amino-, and tetramer for hydroxy-derivative) and molecular stacking. These conflicts are solved in different ways in both compounds, due to the different nature of 2'-substituents, but in both cases the crystal structure involves multiple molecules in the asymmetry unit. The geometrical features of symmetry-independent molecules are similar. The nitro group is almost coplanar with the imidazole plane in amino derivative while it is significantly twisted in hydroxy-one. (c) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2007.06.013

文献信息

• 1-(2′-Aminophenyl)- and 1-(2′-hydroxyphenyl)-2-methyl-4-nitroimidazole: Crystallizing with two molecules in the asymmetric unit
  作者：Maciej Kubicki、Paweł Wagner

  DOI：10.1016/j.molstruc.2007.06.013

  日期：2008.3

  Two similar 4-nitroimidazole derivatives, 1-(2'-aminophenyl)-2-methyl-4-nitroimidazole, C10H9N3O3, and 1-(2'-hydroxyphenyl)-2methyl-4-nitroimidazole, C10H10N4O2, crystallize with two molecules in the asymmetric unit (Z'=2). Packing conflicts may result from tendency towards closing hydrogen-bonded rings (dimer for amino-, and tetramer for hydroxy-derivative) and molecular stacking. These conflicts are solved in different ways in both compounds, due to the different nature of 2'-substituents, but in both cases the crystal structure involves multiple molecules in the asymmetry unit. The geometrical features of symmetry-independent molecules are similar. The nitro group is almost coplanar with the imidazole plane in amino derivative while it is significantly twisted in hydroxy-one. (c) 2007 Elsevier B.V. All rights reserved.