1-苄基-5-氯-2-氧-1,2-二氢-3-吡啶羧酸 | 101384-62-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 1-苄基-5-氯-2-氧-1,2-二氢-3-吡啶羧酸
• 英文名称: 1-Benzyl-5-chloro-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid
• 英文别名: 1-benzyl-5-chloro-2-oxopyridine-3-carboxylic acid
• CAS: 101384-62-7
• 化学式: C₁₃H₁₀ClNO₃
• 分子量: 263.68
• InChiKey: HPIOWOMSNUANFN-UHFFFAOYSA-N

物化性质

• 熔点：
  169-171°C
• 沸点：
  427.3±45.0 °C(Predicted)
• 密度：
  1.44±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  57.6
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT

反应信息

• 作为反应物：
  描述：

  1-苄基-5-氯-2-氧-1,2-二氢-3-吡啶羧酸 、 cystamine dihydrochioride 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 生成 1-benzyl-N-[2-[2-[(1-benzyl-5-chloro-2-oxopyridine-3-carbonyl)amino]ethyldisulfanyl]ethyl]-5-chloro-2-oxopyridine-3-carboxamide
  参考文献：
  名称：

  Simple One-Pot Synthesis of Disulfide Fragments for Use in Disulfide-Exchange Screening

  摘要：

  Disulfide exchange screening is a method for evaluating the binding of small molecule fragments to proteins that have at least one accessible cysteine. While operationally simple, it does require a large library of small fragment molecules bearing disulfide-containing side chains. These specialized fragments are not available commercially and this has limited the adoption of the method. We report here a convenient one-pot procedure that enables facile preparation of disulfide screening fragments while also producing less of an environmental impact. The new synthetic method involves the initial formation of symmetric disulfides, followed by a disulfide exchange reaction in Which the symmetrical dimer is converted into the final screening fragment by introduction of a solubilizing 'cap'. The method is amenable to parallel synthetic methods and can be carried out in air without the need for the specialized equipment typically required for performing organic synthesis.

  DOI：

  10.1021/co200038g
• 作为产物：
  描述：

  5-chloro-1,2-dihydro-2-imino-1-phenylmethyl-3-pyridinecarboxamide 、 乙醇 以57%的产率得到
  参考文献：
  名称：

  PLUKSE, I. YA.;KARKLINYA, A. X.;GIDRINIETSE, EH. YU.;LIEPINSH, EH. EH.;PE+, IZV. AN LATVSSR. CEP. XIM., 1985, N 3, 351-358

  摘要：

  DOI：

文献信息

• Heterobicyclic thiophene compounds and methods of use
  申请人：Blake F. James

  公开号：US20070197537A1

  公开（公告）日：2007-08-23

  Compounds of Formula I and pharmaceutically acceptable salts thereof, are useful for inhibiting receptor tyrosine kinases and for treating disorders mediated thereby. Methods of using compounds of Formula I and pharmaceutically acceptable salts thereof, for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions are disclosed.

  公式I的化合物及其药用盐可用于抑制受体酪氨酸激酶，并用于治疗由此介导的疾病。公开了使用公式I的化合物及其药用盐的方法，用于体外、原位和体内诊断、预防或治疗哺乳动物细胞中的这类疾病，或相关的病理情况。
• HETEROBICYCLIC THIOPHENE COMPOUNDS FOR THE TREATMENT OF CANCER
  申请人：Array Biopharma, Inc.

  公开号：EP1989211A2

  公开（公告）日：2008-11-12
• US8003662B2
  申请人：——

  公开号：US8003662B2

  公开（公告）日：2011-08-23
• [EN] HETEROBICYCLIC THIOPHENE COMPOUNDS AND METHODS OF USE<br/>[FR] COMPOSÉS HÉTÉROBICYCLIQUES DE THIOPHÈNE ET LEURS MÉTHODES D'UTILISATION
  申请人：ARRAY BIOPHARMA INC

  公开号：WO2008063202A2

  公开（公告）日：2008-05-29

  [EN] Compounds of Formula I and pharmaceutically acceptable salts thereof, are useful for inhibiting receptor tyrosine kinases and for treating disorders mediated thereby. Methods of using compounds of Formula I and pharmaceutically acceptable salts thereof, for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions are disclosed.
  [FR] L'invention porte sur des composés de formule (I) et leurs sels pharmaceutiquement acceptables inhibant le récepteur des tyrosine kinases et traitant des troubles médiés par elles, et sur des méthodes les utilisant permettant d'effectuer des diagnostics in vitro, in situ et in vivo, et de prévenir ou traiter de tels troubles dans des cellules mammifères ou les états pathologiques associées.
• Simple One-Pot Synthesis of Disulfide Fragments for Use in Disulfide-Exchange Screening
  作者：Mark A. Burlingame、Christopher T. M. B. Tom、Adam R. Renslo

  DOI：10.1021/co200038g

  日期：2011.5.9

  Disulfide exchange screening is a method for evaluating the binding of small molecule fragments to proteins that have at least one accessible cysteine. While operationally simple, it does require a large library of small fragment molecules bearing disulfide-containing side chains. These specialized fragments are not available commercially and this has limited the adoption of the method. We report here a convenient one-pot procedure that enables facile preparation of disulfide screening fragments while also producing less of an environmental impact. The new synthetic method involves the initial formation of symmetric disulfides, followed by a disulfide exchange reaction in Which the symmetrical dimer is converted into the final screening fragment by introduction of a solubilizing 'cap'. The method is amenable to parallel synthetic methods and can be carried out in air without the need for the specialized equipment typically required for performing organic synthesis.