5-(3-氯苯基)-1,2-恶唑-3-甲醛 | 934282-58-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 5-(3-氯苯基)-1,2-恶唑-3-甲醛
• 英文名称: 5-(3-chlorophenyl)isoxazole-3-carbaldehyde
• 英文别名: 5-(3-chlorophenyl)-isoxazole-3-carbaldehyde；5-(3-chlorophenyl)-1,2-oxazole-3-carbaldehyde
• CAS: 934282-58-3
• 化学式: C₁₀H₆ClNO₂
• 分子量: 207.616
• InChiKey: NSWNZWLJORKXMD-UHFFFAOYSA-N

物化性质

• 沸点：
  392.4±32.0 °C(Predicted)
• 密度：
  1.345±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  43.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  5-(3-氯苯基)-1,2-恶唑-3-甲醛 、 甲基溴化镁 在 氯化铵 、 乙酸乙酯 、 水 、 Brine 、 crude product 、 silica 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 以to give the title compound (70 g, 37%) as a white-yellow solid的产率得到1-[5-(3-chlorophenyl)isoxazol-3-yl]ethanol
  参考文献：
  名称：

  NEW COMPOUNDS FOR THE TREATMENT OF NEUROLOGICAL, PSYCHIATRIC OR PAIN DISORDERS

  摘要：

  本发明涉及新型化合物，其在治疗中的应用以及包含所述新型化合物的制药组合物。

  公开号：

  US20070270468A1
• 作为产物：
  描述：

  [5-(3-氯苯基)异噁唑-3-基]甲醇 在 pyridinium chlorochromate 作用下， 以 二氯甲烷 为溶剂， 生成 5-(3-氯苯基)-1,2-恶唑-3-甲醛
  参考文献：
  名称：

  WO2007/40982

  摘要：

  公开号：

文献信息

• New compounds for the treatment of neurological, psychiatric or pain disorders
  申请人：Minidis Alexander

  公开号：US20070129408A1

  公开（公告）日：2007-06-07

  The present invention is directed to novel compounds, their use in therapy and pharmaceutical compositions comprising said novel compounds.

  本发明涉及新型化合物，其在治疗中的应用以及包含该新型化合物的制药组合物。
• 5-(Phenylisoxazolylethoxy) - Triazol- 3 -Yl Substituted Pyridine Compounds for the Treatment of Neurological, Psychiatric or Pain Disorders
  申请人：Minidis Alexander

  公开号：US20080227824A1

  公开（公告）日：2008-09-18

  The present invention is directed to novel compounds of formula (I)/(II)/(III), their use in therapy and pharmaceutical compositions comprising said novel compounds.

  本发明涉及新型化合物的公式(I)/(II)/(III)，它们在治疗中的使用以及包含这些新型化合物的药物组合物。
• NEW COMPOUNDS FOR THE TREATMENT OF NEUROLOGICAL, PSYCHIATRIC OR PAIN DISORDERS
  申请人：MINIDIS Alexander

  公开号：US20070270469A1

  公开（公告）日：2007-11-22

  The present invention is directed to novel compounds, their use in therapy and pharmaceutical compositions comprising said novel compounds.

  本发明涉及新化合物，其在治疗中的应用以及包含所述新化合物的药物组合物。
• MgluR5 modulators
  申请人：Isaac Methvin

  公开号：US20080125436A1

  公开（公告）日：2008-05-29

  The present invention is directed to compounds of formula I: Wherein R 1 to R 5 , X and Z are further defined in the description. The invention also relates to processes for the preparation of the compounds and to intermediates used in the preparation, pharmaceutical compositions containing the compounds, and to the use of the compounds in therapy.

  本发明涉及式I的化合物：其中R1至R5、X和Z在说明书中进一步定义。本发明还涉及制备该化合物的过程，以及用于制备中间体的中间体，含有该化合物的制药组合物，以及在治疗中使用该化合物。
• Efficient Chemoenzymatic Dynamic Kinetic Resolution of 1-Heteroaryl Ethanols
  作者：Karl S. A. Vallin、David Wensbo Posaric、Zdenko Hameršak、Mats A. Svensson、Alexander B. E. Minidis

  DOI：10.1021/jo901987z

  日期：2009.12.18

  The scope and limitation of the combined rutheinum-lipase induced dynamic kinetic resolution (DKR) through O-acetylation of racemic heteroaromatic secondary alcohols, i.e., 1-heteroaryl substituted ethanols, was investigated. After initial screening of reaction conditions, Candida antarctica lipase B (Novozyme 435, N435) together with 4-chloro-phenylacetate as acetyl-donor for kinetic resolution (KR), in conjunction with the ruthenium-based Shvo catalyst for substrate racemization in toluene at 80 degrees C, enabled DKR with high yields and stereoselectivity of various 1-heteroaryl ethanols, Such as oxadiazoles, isoxazoles, 1H-pyrazole, or 1H-imidazole. In addition, DFT calculations based on a simplified catalyst complex model for the catalytic (de)hydrogenation step are in agreement with the previously reported outer sphere mechanism. These results support the further understanding of the mechanistic aspects behind the difference in reactivity of 1-heteroaryl substituted ethanols in comparison to reference substrates, as often referred to in the literature.