氯甲酸2-庚酯 | 290819-03-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机碳酸及其衍生物
• 中文名称: 氯甲酸2-庚酯
• 英文名称: heptan-2-yl chloroformate
• 英文别名: 2-heptyl chloroformate；heptan-2-yl carbonochloridate
• CAS: 290819-03-3
• 化学式: C₈H₁₅ClO₂
• 分子量: 178.659
• InChiKey: NAPYPXWLUOEKEO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  11
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  氯甲酸2-庚酯 在 potassium carbonate 作用下， 以 水 、 丙酮 、 甲苯 为溶剂， 反应 2.0h， 生成 达比加群酯杂质4
  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
• 作为产物：
  描述：

  2-庚醇 、 三光气 在 potassium carbonate 、 N,N-二甲基甲酰胺 作用下， 以 甲苯 为溶剂， 反应 6.0h， 生成 氯甲酸2-庚酯
  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

文献信息

• DE2246282
  申请人：——

  公开号：——

  公开（公告）日：——
• Novel N-substituted 3,4-dihydropyrimidine derivatives, processes for preparing them and pharmaceutical compositions
  申请人：SUNTORY KABUSHIKI KAISHA, also known as SUNTORY LTD.

  公开号：EP0162208B1

  公开（公告）日：1989-11-23
• US4001421A
  申请人：——

  公开号：US4001421A

  公开（公告）日：1977-01-04
• US4683234A
  申请人：——

  公开号：US4683234A

  公开（公告）日：1987-07-28