2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)tetrahydro-4H-pyranone | 212615-80-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氧烷类
• 英文名称: 2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)tetrahydro-4H-pyranone
• 英文别名: 2-hydroxy-5,5-dimethyl-2-trifluoromethyltetrahydro-4-pyranone；2-Hydroxy-5,5-dimethyl-2-trifluoromethyl-4-tetrahydropyrone；2-hydroxy-2-trifluoromethyl-5,5-dimethyltetrahydro-4-pyrone；2-Hydroxy-5,5-dimethyl-2-(trifluoromethyl)tetrahydro-4H-pyran-4-one；2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)oxan-4-one
• CAS: 212615-80-0
• 化学式: C₈H₁₁F₃O₃
• 分子量: 212.169
• InChiKey: MFAVICJVOGMJEP-UHFFFAOYSA-N

物化性质

• 沸点：
  233.4±40.0 °C(Predicted)
• 密度：
  1.318±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)tetrahydro-4H-pyranone 在 phosphorus pentoxide 作用下， 以74%的产率得到3,3-dimethyl-2,3-dihydro-6-trifluoromethyl-4-pyrone
  参考文献：
  名称：

  Sosnovskikh; Mel'nikov, Russian Journal of Organic Chemistry, 1998, vol. 34, # 2, p. 276 - 279

  摘要：

  DOI：
• 作为产物：
  描述：

  2,2-Dimethyl-3-oxo-1-butyl trifluoroacetate 在 N-Ethylanilinomagnesium bromide 作用下， 以 乙醚 为溶剂， 反应 3.0h， 以45%的产率得到2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)tetrahydro-4H-pyranone
  参考文献：
  名称：

  Sosnovskih; Mel'nikov, Russian Journal of Organic Chemistry, 1998, vol. 34, # 2, p. 175 - 177

  摘要：

  DOI：

文献信息

• Synthesis and reactions of 2-hydroxy-5,5-dimethyl- and 2-hydroxy-5,5-pentamethylene-2-trifluoromethyltetrahydro-4-pyranones withN-nucleophiles
  作者：V. Ya. Sosnovskikh、M. Yu. Mel'nikov、A. V. Zaitsev、E. A. Bogdanov

  DOI：10.1007/bf02503492

  日期：1998.6

  Condensation of 4-hydroxy-3,3-dimethyl- and 4-hydroxy-3,3-pentamethylenebutan-2-ones with ethyl trifluoroacetate in the presence of LiH in hexane afforded 2-hydroxy-5,5-dimethyl- and 2-hydroxy-5,5-pentamethylene-2-trifluoromethyltetrahydro-4-pyranones, whose behavior in reactions with N-nucleophiles is analogous to that of unsymmetrical polyfluorinated beta-diketones.
• HTS Assay for Identifying Small Molecule Inhibitors of RAD52 and Uses of Identified Small Molecule Inhibitors for Treatment and Prevention of BRCA-Deficient Malignancies
  申请人：University of Iowa Research Foundation

  公开号：US20180209956A1

  公开（公告）日：2018-07-26

  Disclosed are methods, compositions, kits, and systems for identifying small-molecule drugs for treating cancer in a subject. The disclosed methods, compositions, kits, and systems may be utilized to identify small-molecule inhibitors of radiation sensitive protein 52 (RAD52) in order to treat cancer in a subject, such as breast cancer in a subject having a BRCA1-deficient, BRCA2-deficient, and/or PALB2-deficient phenotype by administering the identified small-molecule inhibitors to the subject.
• [EN] HIGH THROUGHPUT SCREENING ASSAY FOR IDENTIFYING INHIBITORS OF RAD52 AND USES OF THE IDENTIFIED INHIBITORS FOR TREATMENT AND/OR PREVENTION OF MALIGNACIES<br/>[FR] ESSAI DE CRIBLAGE À HAUT DÉBIT PERMETTANT D'IDENTIFIER DES INHIBITEURS DE RAD52 ET UTILISATIONS DES INHIBITEURS IDENTIFIÉS POUR LE TRAITEMENT ET/OU LA PRÉVENTION DES MALIGNITÉS
  申请人：UNIV IOWA RES FOUND

  公开号：WO2017015187A1

  公开（公告）日：2017-01-26

  Disclosed are methods, compositions, kits, and systems for identifying small- molecule drugs for treating cancer in a subject. The disclosed methods, compositions, kits, and systems may be utilized to identify small-molecule inhibitors of radiation sensitive protein 52 (RAD52) in order to treat cancer in a subject, such as breast cancer in a subject having a BRCA1- deficient, BRCA2 -deficient, and/or PALB2 -deficient phenotype by administering the identified small-molecule inhibitors to the subject.
• Sosnovskikh; Mel'nikov, Russian Journal of Organic Chemistry, 1998, vol. 34, # 2, p. 276 - 279
  作者：Sosnovskikh、Mel'nikov

  DOI：——

  日期：——
• Sosnovskih; Mel'nikov, Russian Journal of Organic Chemistry, 1998, vol. 34, # 2, p. 175 - 177
  作者：Sosnovskih、Mel'nikov

  DOI：——

  日期：——