(S)-1-(4-(1H-1,2,4-triazol-1-yl)phenyl)ethanol | 1212274-17-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: (S)-1-(4-(1H-1,2,4-triazol-1-yl)phenyl)ethanol
• 英文别名: (1S)-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethan-1-ol；(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanol
• CAS: 1212274-17-3
• 化学式: C₁₀H₁₁N₃O
• mdl: MFCD09863785
• 分子量: 189.217
• InChiKey: ACPLFDFHFDDHOB-QMMMGPOBSA-N

物化性质

• 沸点：
  373.5±44.0 °C(Predicted)
• 密度：
  1.23±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  50.9
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1-[4-(1H-1,2,4-噻唑-1-基)苯基]乙酮 在 Almag CRED A₁₃₁ 、 NADP 、 glucose dehydrogenase 作用下， 以 水 、 二甲基亚砜 、 异丙醇 为溶剂， 以79%的产率得到(S)-1-(4-(1H-1,2,4-triazol-1-yl)phenyl)ethanol
  参考文献：
  名称：

  Preparative access to medicinal chemistry related chiral alcohols using carbonyl reductase technology

  摘要：

  Libraries of highly enantioenriched secondary alcohols in both enantiomeric forms were synthesised by enzymatic reduction of their parent ketones using selectAZyme (TM) carbonyl reductase (CRED) technology. Commercially available CREDs were able to reduce a range of substrate classes efficiently and with very high enantioselectivity. Matching substrate classes to small subsets of CREDs enabled the fast development of preparative bioreductions and the rapid generation of 100-1500 mg samples of chiral alcohols in typically >95% ee and the majority in >= 99.0% ee. The conditions for small scale synthesis were then scaled up to 0.5 kg to deliver one of the chiral alcohols, (S)-1-(4-bromophenyl)-2-chloroethanol, in 99.8% ee and 91% isolated yield. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetasy.2013.09.015