[(2S)-1-[acetyl(propan-2-yl)amino]-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]propan-2-yl] acetate | 169613-97-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: [(2S)-1-[acetyl(propan-2-yl)amino]-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]propan-2-yl] acetate
• CAS: 169613-97-2
• 化学式: C₂₂H₃₃NO₅
• 分子量: 391.508
• InChiKey: LCDAJZUFFYUMTM-QFIPXVFZSA-N

物化性质

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

计算性质

• 辛醇/水分配系数(LogP)：
  3.22
• 重原子数：
  28.0
• 可旋转键数：
  12.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  65.07
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  [(2S)-1-[acetyl(propan-2-yl)amino]-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]propan-2-yl] acetate 在 盐酸 、 sodium hydroxide 作用下， 以 甲醇 、 水 为溶剂， 生成 (S)-betaxolol hydrochloride
  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 在 吡啶 、 三乙胺 作用下， 反应 12.0h， 生成 [(2S)-1-[acetyl(propan-2-yl)amino]-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]propan-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：——