决奈达隆杂质1 | 1309381-32-5

• 物质功能分类: 化学试剂 - 有机试剂 - 多环化合物
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 决奈达隆杂质1
• 英文名称: N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)benzofuran-5-yl)formamide
• 英文别名: N-[2-Butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-5-benzofuranyl]formamide；N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]formamide
• CAS: 1309381-32-5
• 化学式: C₃₁H₄₂N₂O₄
• 分子量: 506.685
• InChiKey: KEVHXKPFSNASJA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.5
• 重原子数：
  37
• 可旋转键数：
  17
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  71.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  甲酸 、 (5-氨基-2-丁基-3-苯并呋喃基)[4-[3-(二丁基氨基)丙氧基]苯基]甲酮 以 甲苯 为溶剂， 反应 3.0h， 以91%的产率得到决奈达隆杂质1
  参考文献：
  名称：

  Identification and Characterization of Potential Impurities of Dronedarone Hydrochloride

  摘要：

  Six potential process related impurities were detected during the impurity profile study of an antiarrhythmic drug substance, Dronedarone (1). Simple high performance liquid chromatography and liquid chromatography-mass spectrometry methods were used for the detection of these process impurities. Based on the synthesis and spectral data (MS, IR, H-1 NMR, C-13 NMR, and DEPT), the structures of these impurities were characterized as 5-amino-3-[4-(3-di-n-butylaminopropoxy)benzoyl]-2-n-butylbenzofuran (impurity I); N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)benzofuran-5-yl)-N-(methylsulfonyl)methanesulfonamide (impurity II); N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)benzofuran-5-yl)-1-chloromethanesulfonamide (impurity III); N-{2-propyl-3-[4-(3-dibutylaminopropoxy)benzoyl]benzofuran-5-yl}-methanesulfonamide (impurity IV); N-(2-butyl-3-(4-(3(dibutylamino)propoxy)benzoyl)benzofuran-5-yl)-formamide (impurity V); and (2-butyl-5-((3-(dibutylamino)propyl)amino)benzofuran-3-yl)(4-(3-(dibutylamino)propoxy)phenyl)methanone (impurity VI). The synthesis and characterization of these impurities are discussed in detail.

  DOI：

  10.1021/op400190b

文献信息

• Identification and Characterization of Potential Impurities of Dronedarone Hydrochloride
  作者：M. Mahender、M. Saravanan、Ch. Sridhar、E. R. R. Chandrashekar、L. Jaydeep Kumar、A. Jayashree、Rakeshwar Bandichhor

  DOI：10.1021/op400190b

  日期：2014.1.17

  Six potential process related impurities were detected during the impurity profile study of an antiarrhythmic drug substance, Dronedarone (1). Simple high performance liquid chromatography and liquid chromatography-mass spectrometry methods were used for the detection of these process impurities. Based on the synthesis and spectral data (MS, IR, H-1 NMR, C-13 NMR, and DEPT), the structures of these impurities were characterized as 5-amino-3-[4-(3-di-n-butylaminopropoxy)benzoyl]-2-n-butylbenzofuran (impurity I); N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)benzofuran-5-yl)-N-(methylsulfonyl)methanesulfonamide (impurity II); N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)benzofuran-5-yl)-1-chloromethanesulfonamide (impurity III); N-2-propyl-3-[4-(3-dibutylaminopropoxy)benzoyl]benzofuran-5-yl}-methanesulfonamide (impurity IV); N-(2-butyl-3-(4-(3(dibutylamino)propoxy)benzoyl)benzofuran-5-yl)-formamide (impurity V); and (2-butyl-5-((3-(dibutylamino)propyl)amino)benzofuran-3-yl)(4-(3-(dibutylamino)propoxy)phenyl)methanone (impurity VI). The synthesis and characterization of these impurities are discussed in detail.