| 1135618-13-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• CAS: 1135618-13-1
• 化学式: C₁₅H₁₄BrN₂*I
• 分子量: 429.098
• InChiKey: FQWIFRCUKCDKJE-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.44
• 重原子数：
  19.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  8.81
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  在 sodium hydroxide 、 sodium tetrahydroborate 作用下， 以 甲醇 、 水 为溶剂， 生成
  参考文献：
  名称：

  NMR Studies of 2-Aryl Derivatives of Benzimidazole, Benzimidazolium Ion, and Benzimidazoline

  摘要：

  A series of 2-arylbenzimidazoles, 2-aryl-1,3-dimethylbenzimidazolium iodides, and 2-aryl-1,3-dimethylbenzimidazolines were prepared and their NMR spectra were examined. The substituent parameters were calculated for 2-benzimidazolyl, 2-benzimidazoliumyl, and 2-benzimidazolinyl groups on the chemical shifts of the protons and the carbons of benzene ring. The 2-benzimidazoliumyl group was found to cause a significant up-field shift of the ipso-carbon signal and down-field shift for the ortho- and para-carbon signals. On the other hand, the 2-benzimidazolyl and the 2-benzimidazolinyl groups cause down-field shift of the ipso-carbon signals but cause almost negligible change on the other carbon signals.

  DOI：

  10.3987/com-08-11523
• 作为产物：
  描述：

  邻苯二胺 在 potassium carbonate 、 sodium hydrogensulfite 作用下， 以 水 、 丙酮 为溶剂， 反应 21.33h， 生成
  参考文献：
  名称：

  A Scalable Route to the SMO Receptor Antagonist SEN826: Benzimidazole Synthesis via Enhanced in Situ Formation of the Bisulfite–Aldehyde Complex

  摘要：

  A practical and scalable route to the SMO antagonist SEN826 1 is described herein, including the discussion of an alternative approach to the synthesis of the target molecule. The optimized route consists of five chemical steps. A new and efficient access to the key intermediate 6 via the bisulfite-aldehyde complex was developed, significantly enhancing the yields and reducing costs. As a result, a synthetic procedure for preparation of multihundred gram quantities of the final product has been developed.

  DOI：

  10.1021/op4002092