4-nitroimidazol-5-(N1-methyl)hydrazide | 135817-94-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-nitroimidazol-5-(N1-methyl)hydrazide
• 英文别名: 4-nitroimidazol-5-(N¹-methyl)hydrazide
• CAS: 135817-94-6
• 化学式: C₅H₇N₅O₃
• 分子量: 185.142
• InChiKey: NFROQOOARIKNQA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.74
• 重原子数：
  13.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  118.15
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  4-nitroimidazol-5-(N1-methyl)hydrazide 、 丙酮 在 silica gel 作用下， 以 氯仿 为溶剂， 生成 1,2,3,4-tetrahydro-2,4,4-trimethyl-8-nitroimidazo<1,5-d><1,2,4>triazin-1-one
  参考文献：
  名称：

  The synthesis and structure of 1,2,3,4-tetrahydro-2,4,4-trimethyl-8-nitroimidazo[1,5-d] [1,2,4]triazin-1-one, C8H11N5O3: A heterocycle with a rare ring system

  摘要：

  The title compound (IV) was isolated as a by-product during the course of purification of 4-nitroimidazol-5-(N1-methyl)hydrazide (II) by silica gel flash chromatography, employing chloroform-acetone (4:1) as the eluting solvent. The crystals are monoclinic, space group P2(1)/c, a = 7.425(1), b = 13.615(2), c = 10.359(2) angstrom, beta = 97.66(1)-degrees, d(calcd) = 1.44 g cm-3, mu (Mo K-alpha) = 1.06 mm-1, T = 298 K. The number of unique reflections = 2401, reflections with I greater-than-or-equal-to 3 sigma(I) = 1773; R = 0.051, R(w) = 0.061. The bond distances in IV are: N-N, 1.419(3); N-C(= O), 1.359(3); N(H)-C(CH3), 1.457(3); N(C)-C(CH3), 1.501(3); N=C, 1.316(3); C=C, 1.368(3), N-C(=N), 1.353(3); N-C(=C), 1.367(2) angstrom.

  DOI：

  10.1007/bf01156088
• 作为产物：
  描述：

  甲基肼 、 4-Nitro-3H-imidazole-5-carboxylic acid chloride 反应 1.0h， 生成 4-nitroimidazol-5-(N1-methyl)hydrazide
  参考文献：
  名称：

  The synthesis and structure of 1,2,3,4-tetrahydro-2,4,4-trimethyl-8-nitroimidazo[1,5-d] [1,2,4]triazin-1-one, C8H11N5O3: A heterocycle with a rare ring system

  摘要：

  The title compound (IV) was isolated as a by-product during the course of purification of 4-nitroimidazol-5-(N1-methyl)hydrazide (II) by silica gel flash chromatography, employing chloroform-acetone (4:1) as the eluting solvent. The crystals are monoclinic, space group P2(1)/c, a = 7.425(1), b = 13.615(2), c = 10.359(2) angstrom, beta = 97.66(1)-degrees, d(calcd) = 1.44 g cm-3, mu (Mo K-alpha) = 1.06 mm-1, T = 298 K. The number of unique reflections = 2401, reflections with I greater-than-or-equal-to 3 sigma(I) = 1773; R = 0.051, R(w) = 0.061. The bond distances in IV are: N-N, 1.419(3); N-C(= O), 1.359(3); N(H)-C(CH3), 1.457(3); N(C)-C(CH3), 1.501(3); N=C, 1.316(3); C=C, 1.368(3), N-C(=N), 1.353(3); N-C(=C), 1.367(2) angstrom.

  DOI：

  10.1007/bf01156088