(5,6-Dimethyl-1H-benzoimidazol-2-yl)-pyridin-4-yl-methanone | 185798-87-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: (5,6-Dimethyl-1H-benzoimidazol-2-yl)-pyridin-4-yl-methanone
• 英文别名: (5,6-dimethyl-1H-benzimidazol-2-yl)-pyridin-4-ylmethanone
• CAS: 185798-87-2
• 化学式: C₁₅H₁₃N₃O
• 分子量: 251.288
• InChiKey: LJKZDEHLGIBQHK-UHFFFAOYSA-N

物化性质

• 沸点：
  494.5±37.0 °C(Predicted)
• 密度：
  1.262±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  58.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (5,6-Dimethyl-1H-benzoimidazol-2-yl)-pyridin-4-yl-methanone 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 以78%的产率得到5,6-dimethyl-2-[1-hydroxy-1-(4-pyridyl)methyl]-1H-benzimidazole
  参考文献：
  名称：

  Unconventional acceptor and donor functional groups linked by a captodative spacer

  摘要：

  The chemical stability to oxidation of a set of compounds built up from acceptor and donor subunits linked by a methylene or a hydroxymethylene group was studied. Whereas 1-butyl-3-[1,2,4-triazol-5(3)-ylmethyl]pyridinium salts 2d,e showed high stability to oxidation, 1-butyl-4-[imidazol-4(5)-ylhidroxymethyl]pyridinium salt 14f was oxidised spontaneously to the corresponding carbonyl compound, indicating the capability of the oxidation phenomenon to be controlled by the nature of the building blocks. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/s0040-4020(96)00968-4
• 作为产物：
  描述：

  5,6-dimethyl-2-(4-pyridylmethyl)-1H-benzimidazole 在 selenium(IV) oxide 作用下， 以 乙醇 为溶剂， 反应 22.0h， 以38%的产率得到(5,6-Dimethyl-1H-benzoimidazol-2-yl)-pyridin-4-yl-methanone
  参考文献：
  名称：

  Unconventional acceptor and donor functional groups linked by a captodative spacer

  摘要：

  The chemical stability to oxidation of a set of compounds built up from acceptor and donor subunits linked by a methylene or a hydroxymethylene group was studied. Whereas 1-butyl-3-[1,2,4-triazol-5(3)-ylmethyl]pyridinium salts 2d,e showed high stability to oxidation, 1-butyl-4-[imidazol-4(5)-ylhidroxymethyl]pyridinium salt 14f was oxidised spontaneously to the corresponding carbonyl compound, indicating the capability of the oxidation phenomenon to be controlled by the nature of the building blocks. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/s0040-4020(96)00968-4