| 1514590-11-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• CAS: 1514590-11-4
• 化学式: C₂₂H₂₃N₃O
• 分子量: 345.444
• InChiKey: XIMKUFSXPFVXED-UHFFFAOYSA-N

物化性质

• 熔点：
  127-128 °C
• 沸点：
  560.6±50.0 °C(predicted)
• 密度：
  1.14±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.81
• 重原子数：
  26.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  31.98
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  4-甲基-2-硝基-N-乙酰基苯胺 在 titanium(IV) isopropylate 、 盐酸 、 sodium tetrahydroborate 、 一水合肼 、 三乙胺 作用下， 以 1,4-二氧六环 、 甲醇 、 乙醇 、 甲苯 、 苯 为溶剂， 反应 6.0h， 生成
  参考文献：
  名称：

  Synthesis of 2-Methyl-1-[(5-methylfuran-2-yl)methyl]- and 2-Methyl-1-[(5-methylpyrrol-2-yl)methyl]-1H-benzimidazoles

  摘要：

  A method for the synthesis of 2-methyl-1-[(5-methylfuran-2-yl)methyl]-1H-benzimidazoles based on the intramolecular cyclization of vicinal N-[(5-methylfuran-2-yl)methyl]aminoanilides has been developed. A study was carried out on the protolytic opening of the furan ring leading to the formation of a diketone fragment, which was then used for the formation of N-substituted pyrrole ring by the Paal-Knorr method. The effect of the nature of the amine on the cyclization was demonstrated.

  DOI：

  10.1007/s10593-013-1374-2

文献信息

• Synthesis of 2-Methyl-1-[(5-methylfuran-2-yl)methyl]- and 2-Methyl-1-[(5-methylpyrrol-2-yl)methyl]-1H-benzimidazoles
  作者：T. A. Stroganova、V. M. Red’kin、G. A. Kovalenko、V. K. Vasilin、G. D. Krapivin

  DOI：10.1007/s10593-013-1374-2

  日期：2013.12

  A method for the synthesis of 2-methyl-1-[(5-methylfuran-2-yl)methyl]-1H-benzimidazoles based on the intramolecular cyclization of vicinal N-[(5-methylfuran-2-yl)methyl]aminoanilides has been developed. A study was carried out on the protolytic opening of the furan ring leading to the formation of a diketone fragment, which was then used for the formation of N-substituted pyrrole ring by the Paal-Knorr method. The effect of the nature of the amine on the cyclization was demonstrated.