3,8-difluoroquinol-2(1H)-one | 175609-35-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 3,8-difluoroquinol-2(1H)-one
• 英文别名: 3,8-difluoro-2(1H)-quinolinone；3,8-Difluoro-1,2-dihydroquinoline-2-one；3,8-difluoro-1H-quinolin-2-one
• CAS: 175609-35-5
• 化学式: C₉H₅F₂NO
• 分子量: 181.142
• InChiKey: OXDLLXQKOXDSEZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  29.1
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  硫酸二甲酯 、 3,8-difluoroquinol-2(1H)-one 在 potassium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.5h， 以77%的产率得到3,8-difluoro-1-methylquinolin-2(1H)-one
  参考文献：
  名称：

  电子和空间偏置的 2-喹啉酮的互变异构持久性

  摘要：

  合成了 12 种定制的模型 3-氟-2(1H)-喹啉酮，以便通过紫外、红外和核磁共振光谱技术进行研究。发现所有这些化合物主要以内酰胺（甲酰胺，1,2-二氢-2-氧喹啉）形式存在，如果不是唯一的话。未检测到互变内酯（亚胺醇、氮杂苯酚）结构。((C) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008)。

  DOI：

  10.1002/ejoc.200800123
• 作为产物：
  描述：

  (Z)-2-Fluoro-N-(2-fluoro-phenyl)-3-methoxy-acrylamide 在 硫酸 作用下， 以 水 为溶剂， 反应 5.0h， 生成 3,8-difluoroquinol-2(1H)-one
  参考文献：
  名称：

  电子和空间偏置的 2-喹啉酮的互变异构持久性

  摘要：

  合成了 12 种定制的模型 3-氟-2(1H)-喹啉酮，以便通过紫外、红外和核磁共振光谱技术进行研究。发现所有这些化合物主要以内酰胺（甲酰胺，1,2-二氢-2-氧喹啉）形式存在，如果不是唯一的话。未检测到互变内酯（亚胺醇、氮杂苯酚）结构。((C) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008)。

  DOI：

  10.1002/ejoc.200800123

文献信息

• 3-Fluoro-2-quinolones from anilines
  作者：Ursula Mävers、France Berruex、Manfred Schlosser

  DOI：10.1016/0040-4020(95)01106-4

  日期：1996.2

  N-(Fluoro-3-methoxyacryloyl)anilines [2-fluoro-3-methoxyprop-2-enanilides] can be prepared by condensation between lithium anilides and methyl 2-fluoro-3-methoxyprop-2-enoate. Under strongly acidic conditions, these intermediate undergo a cyclization reaction accompanied by elimination of methanol to afford 3-fluoro-2-quinolones. Substituents occupying the para or ortho position of the aniline appear at the heterocyclic

  N-（氟-3-甲氧基丙烯酰基）苯胺[2-氟-3-甲氧基丙-2-烯胺化物]可以通过在苯甲酸锂和2-氟-3-甲氧基丙-2-烯酸甲酯之间缩合制备。在强酸性条件下，这些中间体进行环化反应，同时消除甲醇，得到3-氟-2-喹诺酮。占据苯胺对位或邻位的取代基分别出现在杂环的6位和8位。通常，连接到苯胺间位的取代基形成区域异构体的1：1混合物。只中号-anisidine [3-甲氧基-4-苯胺]和米-氟苯胺是一个例外：它们主要产生7-且仅微量的5-取代的喹诺酮。
• Necessary and sufficient reagent sets for chemogenomic analysis
  申请人：Natsoulis Georges

  公开号：US20060035250A1

  公开（公告）日：2006-02-16

  The present invention discloses methods of data analysis directed to diagnostic development, and in particular the development of signatures for classifying chemogenomic data. The invention provides methods for identifying and functionally characterizing a “necessary” set of information rich variables. The invention also discloses methods for identifying a plurality of “sufficient” classifiers. The necessary set of variables may be incorporated into a single diagnostic device to provide simultaneous confirmation of a classification measurement with a plurality of independent classifiers. In the field of biological diagnostics, the invention may be used to provide a plurality of short lists of genes, referred to as “signatures” that are “sufficient” to carry out specific classification tasks such as predicting the activity and side effects of a compound in vivo.

  本发明公开了用于诊断开发的数据分析方法，特别是用于化学基因组数据分类的特征开发方法。本发明提供了用于识别和从功能上描述一组 "必要的 "富信息变量的方法。本发明还公开了确定多个 "充分 "分类器的方法。必要 "变量集可纳入单个诊断设备中，以便用多个独立分类器同时确认分类测量结果。在生物诊断领域，本发明可用于提供多个基因简表，称为 "特征"，"足以 "执行特定的分类任务，如预测化合物在体内的活性和副作用。
• Universal gene chip for high throughput chemogenomic analysis
  申请人：Natsoulis Georges

  公开号：US20070021918A1

  公开（公告）日：2007-01-25

  The invention provides methods for preparing reagent sets based on small subsets of highly informative genes capable of carrying out a broad range of chemogenomic classification tasks. The invention also provides high-throughput diagnostic assays and devices based on these reduced subsets of information rich genes. In addition, the invention provides a general method for selecting a reduced subset of highly responsive variables from a much larger multivariate dataset, and thus, use of these variables to prepare diagnostic measurement devices, or other analytic tools, with little or no loss of performance relative to devices or tools incorporating the full set of variables.
• NECESSARY AND SUFFICIENT REAGENT SETS FOR CHEMOGENOMIC ANALYSIS
  申请人：Natsoulis Georges

  公开号：US20090088345A1

  公开（公告）日：2009-04-02

  The present invention discloses methods of data analysis directed to diagnostic development, and in particular the development of signatures for classifying chemogenomic data. The invention provides methods for identifying and functionally characterizing a “necessary” set of information rich variables. The invention also discloses methods for identifying a plurality of “sufficient” classifiers. The necessary set of variables may be incorporated into a single diagnostic device to provide simultaneous confirmation of a classification measurement with a plurality of independent classifiers. In the field of biological diagnostics, the invention may be used to provide a plurality of short lists of genes, referred to as “signatures” that are “sufficient” to carry out specific classification tasks such as predicting the activity and side effects of a compound in vivo.
• [EN] A UNIVERSAL GENE CHIP FOR HIGH THROUGHPUT CHEMOGENOMIC ANALYSIS<br/>[FR] PUCE A ADN UNIVERSELLE POUR ANALYSE CHIMIOGENOMIQUE A HAUT RENDEMENT
  申请人：ICONIX PHARM INC

  公开号：WO2006001896A2

  公开（公告）日：2006-01-05

  The invention provides methods for preparing reagent sets based on small subsets of highly informative genes capable of carrying out a broad range of chemogenomic classification tasks. The invention also provides high-throughput diagnostic assays and devices based on these reduced subsets of information rich genes. In addition, the invention provides a general method for selecting a reduced subset of highly responsive variables from a much larger multivariate dataset, and thue use of these variables to prepare diagnostic measurement devices, or other analytic tools, with little or no loss of performance relative to devices or tools incorporating the full set of variables.