3-溴-4-氧代丁酸甲酯 | 16565-77-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 3-溴-4-氧代丁酸甲酯
• 英文名称: methyl 3-bromo-4-oxobutanoate
• CAS: 16565-77-8
• 化学式: C₅H₇BrO₃
• 分子量: 195.013
• InChiKey: JBJAQFNXULUGCG-UHFFFAOYSA-N

物化性质

• 沸点：
  201.6±25.0 °C(Predicted)
• 密度：
  1.554±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  9
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-溴-4-氧代丁酸甲酯 在 溶剂黄146 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 生成 methyl (2-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino}-1,3-oxazol-5-yl)acetate
  参考文献：
  名称：

  Discovery of Novel and Potent Thiazoloquinazolines as Selective Aurora A and B Kinase Inhibitors

  摘要：

  The synthesis of a novel series of quinazolines substituted at C4 by five-membered ring aminoheterocycles is reported. Their in vitro structure-activity relationships versus Aurora A and B serine-threonine kinases is discussed. Our results demonstrate that quinazolines with a substituted aminothiazole at C4 possess potent Aurora A and B inhibitory activity and excellent selectivity against a panel of various serine-threonine and tyrosine kinases, as exemplified by compound 46. We found also that the position and nature of the substituent on the thiazole play key roles in cellular potency. Compounds with an acetanilide substituent at C5' have the greatest cellular activity. The importance of the C5' position for substitution has been rationalized by ab initio molecular orbital calculations. Results show that the planar conformation with the sulfur of the thiazole next to the quinazoline N-3 is strongly favored over the other possible planar conformation. Compound 46 is a potent suppressor of the expression of phospho-histone H3 in tumor cells in vitro as well as in vivo, where 46, administered as its phosphate prodrug 54, suppresses the expression of phospho-histone H3 in subcutaneously implanted tumors in nude mice.

  DOI：

  10.1021/jm050786h
• 作为产物：
  描述：

  4-硝基丁酸甲酯 在 硫酸 、 水 、 溴 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 3-溴-4-氧代丁酸甲酯
  参考文献：
  名称：

  ORGANIC ELECTROLUMINESCENT MATERIALS AND DEVICES

  摘要：

  一种具有Ir(LA)(LB)分子结构的化合物被披露为一种有用的磷光发射剂，其中LA是双齿、三齿、四齿、五齿或六齿配体，LB是单齿、双齿、三齿或四齿配体，或者不存在，LA和LB的总配位数为6，LA至少包括一个I式结构。

  公开号：

  US20190051845A1

文献信息

• [EN] QUINAZOLINE COMPOUNDS<br/>[FR] COMPOSES DE QUINAZOLINE
  申请人：ASTRAZENECA AB

  公开号：WO2004058752A1

  公开（公告）日：2004-07-15

  Quinazoline derivatives of formula (I) wherein A is 5-membered heteroaryl containing a sulphur atom and optionally containing one or more nitrogen atoms; compositions containing them, processes for their preparation and their use in therapy.

  式(I)中的喹唑啉衍生物，其中A是含有硫原子并且可选地含有一个或多个氮原子的5-成员杂芳基；含有它们的组合物，其制备方法以及它们在治疗中的用途。
• Inhibitors of 11-beta-hydroxy steroid dehydrogenase type 1
  申请人：——

  公开号：US20030130318A1

  公开（公告）日：2003-07-10

  The present invention relates to compounds with the formula (I) 1 and also to pharmaceutical compositions comprising the compounds, as well as to the use of the compounds in medicine and for the preparation of a medicament which acts on the human 11-&bgr;-hydroxysteroid dehydrogenase type 1 enzyme.

  本发明涉及具有化学式(I)1的化合物，以及包含这些化合物的药物组合物，以及这些化合物在医学中的应用以及用于制备作用于人类11-β-羟基类固醇脱氢酶1型酶的药物的制剂。
• [EN] HETEROCYCLIC COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES ET UTILISATIONS ASSOCIÉES
  申请人：INCYTE CORP

  公开号：WO2017030938A1

  公开（公告）日：2017-02-23

  The present disclosure relates to heterocyclic compounds, and pharmaceutical compositions of the same, that are modulators/inhibitors of HDACs, such as HDAC8 and are useful in the treatment of HDAC-associated diseases.

  本公开涉及杂环化合物和其制药组合物，它们是HDACs（如HDAC8）的调节剂/抑制剂，并且在治疗与HDAC相关的疾病方面非常有用。
• Inhibitors of 11-beta-hydroxy steriod dehydrogenase type 1
  申请人：Barf Tjeerd

  公开号：US20050250776A1

  公开（公告）日：2005-11-10

  The present invention relates to compounds with the formula (I) and also to pharmaceutical compositions comprising the compounds, as well as to the use of the compounds in medicine and for the preparation of a medicament which acts on the human 11-β-hydroxysteroid dehydrogenase type 1 enzyme.

  本发明涉及具有式（I）的化合物，以及包含该化合物的制药组合物，以及在医学上使用该化合物以及用于制备对人类11-β-羟基类固醇脱氢酶1型酶起作用的药物的用途。
• HETEROARYL INHIBITORS OF PDE4
  申请人：Tetra Discovery Partners, LLC

  公开号：US20150119362A1

  公开（公告）日：2015-04-30

  The present invention relates to compounds and methods useful as inhibitors of phosphodiesterase 4 (PDE4) for the treatment or prevention of disease.

  本发明涉及化合物和方法，用于作为磷酸二酯酶4（PDE4）的抑制剂，用于治疗或预防疾病。