1-(N-acetyl-N-isopropyl)amino-3-<4-(2-cyclopropylmethoxy)ethyl>phenoxyprop-2-yl acetate | 169613-96-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 1-(N-acetyl-N-isopropyl)amino-3-<4-(2-cyclopropylmethoxy)ethyl>phenoxyprop-2-yl acetate
• 英文别名: 2-Acetoxy-1-(N-acetyl-N-isopropyl)amino-3-[4-(2-cyclopropylmethoxyethyl)phenoxy]propane；[1-[acetyl(propan-2-yl)amino]-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]propan-2-yl] acetate
• CAS: 169613-96-1
• 化学式: C₂₂H₃₃NO₅
• 分子量: 391.508
• InChiKey: LCDAJZUFFYUMTM-UHFFFAOYSA-N

物化性质

• 沸点：
  517.0±50.0 °C(Predicted)
• 密度：
  1.101±0.06 g/cm3(Predicted)
• 保留指数：
  2680

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  28
• 可旋转键数：
  13
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  65.1
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-(N-acetyl-N-isopropyl)amino-3-<4-(2-cyclopropylmethoxy)ethyl>phenoxyprop-2-yl acetate 在 水 作用下， 反应 12.0h， 以100%的产率得到N-[(2R)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-N-propan-2-ylacetamide
  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：

  倍他索洛尔 、 乙酸酐 在 吡啶 、 三乙胺 作用下， 生成 1-(N-acetyl-N-isopropyl)amino-3-<4-(2-cyclopropylmethoxy)ethyl>phenoxyprop-2-yl acetate
  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

• Di Bono; Scilimati, Synthesis, 1995, # 6, p. 699 - 702
  作者：Di Bono、Scilimati

  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.