2-cyclopropylaminomethylene-7-methyl-3-oxo-6-(triisopropylsilanyloxy)oct-4-enoic acid benzyl ester | 681488-95-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-cyclopropylaminomethylene-7-methyl-3-oxo-6-(triisopropylsilanyloxy)oct-4-enoic acid benzyl ester
• CAS: 681488-95-9
• 化学式: C₂₉H₄₅NO₄Si
• 分子量: 499.766
• InChiKey: ZWHLLIOLLSDHFK-GUTUBADFSA-N

物化性质

• 沸点：
  572.2±50.0 °C(Predicted)
• 密度：
  1.03±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.71
• 重原子数：
  35.0
• 可旋转键数：
  14.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  64.63
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2-cyclopropylaminomethylene-7-methyl-3-oxo-6-(triisopropylsilanyloxy)oct-4-enoic acid benzyl ester 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.08h， 生成 1-cyclopropyl-6-[2-methyl-1-(triisopropylsilanyloxy)propyl]-4-oxo-1,4,5,6-tetrahydropyridine-3-carboxylic acid benzyl ester 、 1-cyclopropyl-6-[2-methyl-1-(triisopropylsilanyloxy)propyl]-4-oxo-1,4,5,6-tetrahydropyridine-3-carboxylic acid benzyl ester
  参考文献：
  名称：

  Multistep Microwave-Assisted Solvent-Free Organic Reactions: Synthesis of 4-Oxo-tetrahydro-pyridine

  摘要：

  Preparation and ring-closure of 2-dimethylaminomethylene-5-substituted-3-oxo-pent-4-enoic acid benzyl esters to dihydropyridine rings are efficiently and quickly carried out under solvent-free conditions in an open-vessel microwave system. The syntheses of 1,6-disubstituted-4-oxo-1,4,5,6-tetrahydro-pyridine-3-carboxylic acid benzyl esters are reported.

  DOI：

  10.1081/scc-120027272
• 作为产物：
  描述：

  2,2-dimethyl-6-[4-methyl-3-(triisopropylsilanyloxy)pent-1-enyl]-[1,3]dioxin-4-one 反应 0.24h， 生成 2-cyclopropylaminomethylene-7-methyl-3-oxo-6-(triisopropylsilanyloxy)oct-4-enoic acid benzyl ester
  参考文献：
  名称：

  Multistep Microwave-Assisted Solvent-Free Organic Reactions: Synthesis of 4-Oxo-tetrahydro-pyridine

  摘要：

  Preparation and ring-closure of 2-dimethylaminomethylene-5-substituted-3-oxo-pent-4-enoic acid benzyl esters to dihydropyridine rings are efficiently and quickly carried out under solvent-free conditions in an open-vessel microwave system. The syntheses of 1,6-disubstituted-4-oxo-1,4,5,6-tetrahydro-pyridine-3-carboxylic acid benzyl esters are reported.

  DOI：

  10.1081/scc-120027272