达比加群酯杂质1 | 1610758-19-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 中文名称: 达比加群酯杂质1
• 英文名称: Dabigatran etexilate impurity 1
• 英文别名: propan-2-yl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• CAS: 1610758-19-4
• 化学式: C₃₅H₄₃N₇O₅
• 分子量: 641.77
• InChiKey: IVRRXRHFMPACFO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  47
• 可旋转键数：
  17
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  154
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  N-[[2-[[(4-氰基苯基)氨基]甲基]-1-甲基-1H-苯并咪唑-5-基]羰基]-N-2-吡啶基-beta-丙氨酸 在 盐酸 、 potassium carbonate 作用下， 反应 15.0h， 生成 达比加群酯杂质1
  参考文献：
  名称：

  Identification, Synthesis, and Strategy for the Reduction of Potential Impurities Observed in Dabigatran Etexilate Mesylate Processes

  摘要：

  Synthetic impurities that are present in dabigatran etexilate mesylate were studied, and possible pathways by which these impurities are formed during the manufacturing process were examined. The impurities were monitored by high-performance liquid chromatography, and their structures were determined by mass spectrometry and H-1 and C-13 NMR. Potential causes for the formation of these impurities are discussed, and strategies to minimize their formation are also described.

  DOI：

  10.1021/op500084q