4-(2-乙酰氧基-3-(N-异丙基乙酰氨基)丙氧基)苯乙酸乙酯 | 959279-50-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 4-(2-乙酰氧基-3-(N-异丙基乙酰氨基)丙氧基)苯乙酸乙酯
• 英文名称: 1-(2-Acetoxyethyl)-4-[2-acetoxy-3-acetyl(isopropyl)aminopropyl]benzene
• 英文别名: 2-[4-[2-acetyloxy-3-[acetyl(propan-2-yl)amino]propoxy]phenyl]ethyl acetate
• CAS: 959279-50-6
• 化学式: C₂₀H₂₉NO₆
• 分子量: 379.453
• InChiKey: FNJVJYPQOZGHTN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  27
• 可旋转键数：
  12
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  82.1
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4-(2-乙酰氧基-3-(N-异丙基乙酰氨基)丙氧基)苯乙酸乙酯 在 sodium hydride 、 对甲苯磺酸 、 sodium hydroxide 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 17.0h， 生成 左倍他洛尔
  参考文献：
  名称：

  Chemoenzymatic Route to S-Betaxolol

  摘要：

  [image omitted] An efficient chemoenzymatic route to S-betaxolol is reported. A strain (Rhodotorula mucilaginosa DQ832198) screened from soil was used as biocatalyst for the kinetic resolution of the key acetylated intermediates. Excellent enantiomeric excess (ee99%) was obtained under very mild conditions. The biocatalyst is quite stable and could be used several times with little decrease of the resolving ability.

  DOI：

  10.1080/00397911.2010.505699
• 作为产物：
  描述：

  1-[4-(2-羟乙基)苯氧基]-2,3-环氧丙烷 在 吡啶 、 三乙胺 作用下， 以 甲醇 为溶剂， 反应 7.0h， 生成 4-(2-乙酰氧基-3-(N-异丙基乙酰氨基)丙氧基)苯乙酸乙酯
  参考文献：
  名称：

  Chemoenzymatic Route to S-Betaxolol

  摘要：

  [image omitted] An efficient chemoenzymatic route to S-betaxolol is reported. A strain (Rhodotorula mucilaginosa DQ832198) screened from soil was used as biocatalyst for the kinetic resolution of the key acetylated intermediates. Excellent enantiomeric excess (ee99%) was obtained under very mild conditions. The biocatalyst is quite stable and could be used several times with little decrease of the resolving ability.

  DOI：

  10.1080/00397911.2010.505699

文献信息

• Tetrahedron 2012, 68, 6781-6802
  作者：

  DOI：——

  日期：——
• Chemoenzymatic Route to S-Betaxolol
  作者：Yong-Hong Li、Li-Hua Huang、Hong-Min Liu

  DOI：10.1080/00397911.2010.505699

  日期：2011.8.15

  [image omitted] An efficient chemoenzymatic route to S-betaxolol is reported. A strain (Rhodotorula mucilaginosa DQ832198) screened from soil was used as biocatalyst for the kinetic resolution of the key acetylated intermediates. Excellent enantiomeric excess (ee99%) was obtained under very mild conditions. The biocatalyst is quite stable and could be used several times with little decrease of the resolving ability.