7-(Benzyloxy)-3-[2,4-bis(benzyloxy)phenyl]-4-methyl-2H-1-benzopyran-2-one | 848617-01-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 异黄酮类化合物
• 英文名称: 7-(Benzyloxy)-3-[2,4-bis(benzyloxy)phenyl]-4-methyl-2H-1-benzopyran-2-one
• 英文别名: 3-[2,4-bis(phenylmethoxy)phenyl]-4-methyl-7-phenylmethoxychromen-2-one
• CAS: 848617-01-6
• 化学式: C₃₇H₃₀O₅
• 分子量: 554.642
• InChiKey: PJHUCWFFFBJAAN-UHFFFAOYSA-N

物化性质

• 沸点：
  747.1±60.0 °C(Predicted)
• 密度：
  1.228±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.9
• 重原子数：
  42
• 可旋转键数：
  10
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  54
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  特戊酸氯甲酯 、 7-(Benzyloxy)-3-[2,4-bis(benzyloxy)phenyl]-4-methyl-2H-1-benzopyran-2-one 在 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 以80.7%的产率得到2-{7-(benzyloxy)-3-[2,4-bis(benzyloxy)phenyl]-2-oxo-2H-chromen-4-yl}ethyl pivalate
  参考文献：
  名称：

  Development of the One-Carbon Homologation of a 4-Methylcoumarin Assisted by In-Line FTIR

  摘要：

  In-line FTIR was applied as a suitable PAT (process analytical technology) to monitor and control the enolate formation step in the one-carbon homologation process of a 4-methylcoumarin with chloromethyl pivalate. The techniques to determine the endpoint of the reaction and to obtain kinetic and stability data both in THF and DMF as reaction solvent are presented. The valuable chemical data obtained by this PAT was used to support the scale-up of the homologation process.

  DOI：

  10.1021/op049787u

文献信息

• Development of the One-Carbon Homologation of a 4-Methylcoumarin Assisted by In-Line FTIR
  作者：András Horváth、Koen De Smet、Dominic Ormerod、Dominique Depré,、Carlos Pérez-Balado、Tom Govaerts、Dirk Van den Heuvel、Inge Schorpion

  DOI：10.1021/op049787u

  日期：2005.5.1

  In-line FTIR was applied as a suitable PAT (process analytical technology) to monitor and control the enolate formation step in the one-carbon homologation process of a 4-methylcoumarin with chloromethyl pivalate. The techniques to determine the endpoint of the reaction and to obtain kinetic and stability data both in THF and DMF as reaction solvent are presented. The valuable chemical data obtained by this PAT was used to support the scale-up of the homologation process.