(S)-1-cyclohexyl-2-(methylamino)propan-1-one hydrochloride | 1591761-39-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (S)-1-cyclohexyl-2-(methylamino)propan-1-one hydrochloride
• CAS: 1591761-39-5
• 化学式: C₁₀H₁₉NO*ClH
• 分子量: 205.728
• InChiKey: AAOSHCYDNPUPOH-QRPNPIFTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.17
• 重原子数：
  13.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  29.1
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  (S)-1-cyclohexyl-2-(methylamino)propan-1-one hydrochloride 、 氯化苄 在 potassium carbonate 、 盐酸 作用下， 以 水 、 乙酸乙酯 为溶剂， 反应 20.5h， 以1.2 g的产率得到(S)-2-(benzyl (methyl)amino)-1-cyclohexylpropan-1-one hydrochloride
  参考文献：
  名称：

  An Efficient, Scalable Process for Benzphetamine Hydrochloride

  摘要：

  Commercial manufacturing of benzphetamine hydrochloride along with its impurity profiling is disclosed. Deoxygenation of pseudoephedrine is reported with similar to 100% retention by shielding the amine group as its tert-butyl carbamate, which is very straightforward to eliminate at the end. Four unknown process-related impurities are isolated from the samples of final API and characterized on the basis of their NMR and mass spectral analysis. Structures of the isolated impurities are confirmed by independent syntheses and coinjecting with the isolated one.

  DOI：

  10.1021/op400313y
• 作为产物：
  描述：

  盐酸伪麻黄碱 在 5%-palladium/activated carbon 、 氢气 、 戴斯-马丁氧化剂 作用下， 以 二氯甲烷 为溶剂， 20.0~55.0 ℃ 、551.59 kPa 条件下， 反应 10.0h， 生成 (S)-1-cyclohexyl-2-(methylamino)propan-1-one hydrochloride
  参考文献：
  名称：

  An Efficient, Scalable Process for Benzphetamine Hydrochloride

  摘要：

  Commercial manufacturing of benzphetamine hydrochloride along with its impurity profiling is disclosed. Deoxygenation of pseudoephedrine is reported with similar to 100% retention by shielding the amine group as its tert-butyl carbamate, which is very straightforward to eliminate at the end. Four unknown process-related impurities are isolated from the samples of final API and characterized on the basis of their NMR and mass spectral analysis. Structures of the isolated impurities are confirmed by independent syntheses and coinjecting with the isolated one.

  DOI：

  10.1021/op400313y