3-乙基-6,7,8,9-四氢-9-羟基-2-甲基-4H-吡啶并[1,2-a]嘧啶-4-酮盐酸盐 | 849727-64-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶并嘧啶类
• 中文名称: 3-乙基-6,7,8,9-四氢-9-羟基-2-甲基-4H-吡啶并[1,2-a]嘧啶-4-酮盐酸盐
• 中文别名: 帕潘立酮USPRCA
• 英文名称: 3-Ethyl-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one Hydrochloride
• 英文别名: 3-ethyl-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride
• CAS: 849727-64-6
• 化学式: C₁₁H₁₆N₂O₂*ClH
• 分子量: 244.721
• InChiKey: WDKULAFZAKAIIA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.36
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  52.9
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  3-(2-氯乙基)-9-羟基-2-甲基吡啶并[1,2-a]嘧啶-4-酮盐酸盐 在 palladium 10% on activated carbon 、 氢气 、 zinc(II) chloride 作用下， 以 甲醇 为溶剂， 50.0 ℃ 、15.0 kPa 条件下， 反应 24.0h， 生成 3-(2-氯乙基)-2-甲基-9-羟基-6, 7,8,9-四氢-4H-吡啶[1,2-A]嘧啶-4-酮盐酸盐 、 3-乙基-6,7,8,9-四氢-9-羟基-2-甲基-4H-吡啶并[1,2-a]嘧啶-4-酮盐酸盐
  参考文献：
  名称：

  Selectivity Control by Use of Near-IR for a Hydrogenation Process

  摘要：

  We applied process analytical technologies to solve the problem of selectivity in the hydrogenation of 3-(2-chloroethyl)-9-hydroxy-2-methyl-4H-pyrido[1,2-alpha]pyrimidin-4-one monohydrochloride (1) to (+/-)3-(2-chloroethyl)-6,7,8,9-tetrahydro-9hydroxy-2-methyl-4H-pyrido[1,2-alpha]pyrimidin-4-one monohydrochloride (2). We showed that both mid-IR and near-IR (NIR) were suitable for in-line analysis of the hydrogenation. We chose to use NIR in the production environment due to easier implementation. We developed a NIR model by correlation of NIR results with HPLC results for a laboratory-scale hydrogenation reactor, and we used production batch data to adjust and confirm this model.

  DOI：

  10.1021/op049782x

文献信息

• Selectivity Control by Use of Near-IR for a Hydrogenation Process
  作者：Koen De Smet、Jan van Dun、Bard Stokbroekx、Tom Spittaels、Christine Schroyen、Peter Van Broeck、Julien Lambrechts、Dirk Van Cleuvenbergen、Guy Smout、Jeroen Dubois、Andras Horvath、Jurgen Verbraeken、Jef Cuypers

  DOI：10.1021/op049782x

  日期：2005.5.1

  We applied process analytical technologies to solve the problem of selectivity in the hydrogenation of 3-(2-chloroethyl)-9-hydroxy-2-methyl-4H-pyrido[1,2-alpha]pyrimidin-4-one monohydrochloride (1) to (+/-)3-(2-chloroethyl)-6,7,8,9-tetrahydro-9hydroxy-2-methyl-4H-pyrido[1,2-alpha]pyrimidin-4-one monohydrochloride (2). We showed that both mid-IR and near-IR (NIR) were suitable for in-line analysis of the hydrogenation. We chose to use NIR in the production environment due to easier implementation. We developed a NIR model by correlation of NIR results with HPLC results for a laboratory-scale hydrogenation reactor, and we used production batch data to adjust and confirm this model.