4-(Dimethylamino)-4-phenylbutan-2-one | 24686-80-4

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 4-(Dimethylamino)-4-phenylbutan-2-one
• CAS: 24686-80-4
• 化学式: C₁₂H₁₇NO
• mdl: MFCD09036456
• 分子量: 191.273
• InChiKey: SDENKFVOBSEBMT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  20.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-(Dimethylamino)-4-phenylbutan-2-one 、 1-羟基-2-萘甲酸 生成 threo-1-N-Dimethylamino-1-phenyl-butan-3-ol
  参考文献：
  名称：

  Brienne,M.-J. et al., Bulletin de la Societe Chimique de France, 1969, p. 2395 - 2407

  摘要：

  DOI：
• 作为产物：
  描述：

  (E)-N,N-dimethyl-1-phenyl-3-trimethylsilyloxybut-2-en-1-amine 生成 4-(Dimethylamino)-4-phenylbutan-2-one
  参考文献：
  名称：

  COMBRET, J. -C.;KLEIN, J. -L.;MOUSLOUHAUDDINA, MOHAMED, TETRAHEDRON LETT., 1984, 25, N 32, 3449-3452

  摘要：

  DOI：

文献信息

• Alkoxide Activation of Aminoboranes towards Selective Amination
  作者：Cristina Solé、Elena Fernández

  DOI：10.1002/anie.201305098

  日期：2013.10.18

  the (inter)action: The interaction of alkoxides with the sp2 Bpin (pin=pinacol) moiety in aminoboranes forms the in situ Lewis acid–base adduct [RO−→B(OR)2N(R′)2] which enables the amino moiety to react as a strong nucleophile with several electrophiles, thus providing amino alcohols, β‐enamino esters, and β‐hydroxy amides in a direct and remarkably selective way (see scheme).

  的（相互）动作的片：醇盐与SP的相互作用2 BPIN（引脚=频哪醇）部分在氨基硼烷形式原位路易斯酸-碱加合物[RO - →B（OR）2  N（R'）2使氨基部分作为强亲核试剂与几种亲电试剂反应，从而以直接且显着选择性的方式提供氨基醇，β-烯氨基酯和β-羟基酰胺（请参见方案）。
• Ni(<scp>ii</scp>) and Pd(<scp>ii</scp>) pyridinyloxazolidine-compounds: synthesis, X-ray characterisation and catalytic activities in the aza-Michael reaction
  作者：G. Attilio Ardizzoia、Stefano Brenna、Bruno Therrien

  DOI：10.1039/c1dt11191d

  日期：——

  The 3-phenyl-2-(pyridin-2-yl)oxazolidine ligand (ppo) was synthesised and its coordination behaviour regarding Ni(II) and Pd(II) centres was studied. The reaction with K2PdCl4 affords [Pd(N,N′-ppo)Cl2] (1), in which ppo binds to palladiumvia the pyridyl nitrogen and the oxazolyl nitrogen atoms. On the contrary, reaction with NiCl2·6H2O produces [Ni(N,O-ppo)2Cl2] (2), in which two ppo ligands are coordinated via the pyridyl nitrogen and the oxygen atom of the oxazolidine ring. The X-ray diffraction analysis of the complexes confirms a square planar geometry for Pd(II) in 1 and an octahedral configuration around Ni(II) in 2, which, to the best of our knowledge, represents the first reported example of a structurally characterised nickel-oxazolidine compound. In addition, both complexes prove to be active catalysts under mild conditions in the aza-Michael reaction of (E)-4-phenylbut-3-en-2-one (benzalacetone) with aliphatic amines.

  3-苯基-2-(吡啶-2-基)氧杂环丁胺配体（ppo）被合成，并研究了其与Ni(II)和Pd(II)中心的配位行为。与K2PdCl4反应生成[Pd(N,N′-ppo)Cl2]（1），其中ppo通过吡啶氮原子和氧杂环氮原子与钯结合。相对而言，与NiCl2·6H2O反应生成[Ni(N,O-ppo)2Cl2]（2），在该结构中，两个ppo配体通过吡啶氮原子和氧杂环中的氧原子进行配位。复合物的X射线衍射分析确认了1中Pd(II)的平面正方形几何形状，而2中的Ni(II)则呈八面体构型。据我们所知，这代表了首个结构表征的镍-氧杂环丁胺化合物的例子。此外，这两种复合物在温和条件下在(E)-4-苯基丁-3-烯-2-酮（苄基丙酮）与脂肪胺的阿扎-迈克尔反应中都显示出活性的催化性能。
• [EN] USE OF A 4-HYDROXYTOREMIFENE PRODRUG FOR TREATMENT OF BREAST CANCER<br/>[FR] EMPLOI D'UN PROMÉDICAMENT DE TYPE 4-HYDROXYTORÉMIFÈNE DANS LE TRAITEMENT DU CANCER DU SEIN
  申请人：OLEMA PHARMACEUTICALS INC

  公开号：WO2011129837A1

  公开（公告）日：2011-10-20

  The present invention is directed to compounds, compositions thereof, and the use of the compounds and compositions for the treatment and prevention of breast cancer. In one embodiment, the present invention relates to the use of a prodrug of endoxifen or 4-hydroxytoremifene or a related compound for the treatment of breast cancer in mono-therapy or in combination therapy, or for a reduction in the recurrence rate of previously-treated breast cancer.

  本发明涉及化合物、其组合物以及利用这些化合物和组合物用于治疗和预防乳腺癌。在一个实施例中，本发明涉及使用内度辛或4-羟基托瑞米芬的前药或相关化合物单独治疗或联合治疗乳腺癌，或用于降低先前治疗过的乳腺癌的复发率。
• Probes, Systems, and Methods for Drug Discovery
  申请人：Mjalli Adnan M. M.

  公开号：US20110039714A1

  公开（公告）日：2011-02-17

  Aspects of the present invention include probes, methods, systems that have stand alone utility and may comprise features of a drug discovery system or method. The present invention also includes pharmaceutical compositions. In more detail, the present invention provides molecular probes and methods for producing molecular probes. The present invention provides also provides systems and methods for new drug discovery. An embodiment of the present invention utilizes sets of probes of the present invention and a new approach to computational chemistry in a drug discovery method having increased focus in comparison to heretofore utilized combinatorial chemistry. The present invention also provides computer software and hardware tools useful in drug discovery systems. In an embodiment of a drug discovery method of the present invention in silico methods and in biologico screening methods are both utilized to maximize the probability of success while minimizing the time and number of wet laboratory steps necessary to achieve the success.

  本发明的方面包括探针、方法、系统，具有独立实用性，并可能包括药物发现系统或方法的特征。本发明还包括制药组合物。更详细地说，本发明提供了分子探针和制备分子探针的方法。本发明还提供了用于新药物发现的系统和方法。本发明的一种实施利用本发明的探针集和一种新的计算化学方法，在药物发现方法中具有比迄今所使用的组合化学更高的聚焦度。本发明还提供了在药物发现系统中有用的计算机软件和硬件工具。在本发明的药物发现方法的实施中，利用无机方法和生物筛选方法最大化成功的可能性，同时最小化实现成功所需的时间和实验室步骤数量。
• Halomethyl-1,3,5-triazines containing a photoinitiator moiety
  申请人：MINNESOTA MINING AND MANUFACTURING COMPANY

  公开号：EP0361682A1

  公开（公告）日：1990-04-04

  This invention relates to photosensitive compounds, more particularly, derivatives of halomethyl-1,3,5-triazines. Halomethyl-1,3,5-triazines are known to be initiators for a number of photochemical reactions. Mixed initiators have been disclosed for use with polymerizable monomers. It would be desirable to combine a halomethyl-1,3,5-triazine with a second photoinitiator in the same molecule to provide an improved photoinitiator. This invention provides radiation-sensitive organo-halogen compounds having a photo-labile halomethyl-1,3,5-triazine moiety and at least one photoinitator moiety within one molecule. The compounds of this invention are good photoinitiators, and compositions containing them can be used in printing, duplicating, copying, and other imaging systems. The compounds of this invention eliminate the need for a combination of photoinitiators in a photocurable or photopolymerizable composition.

  本发明涉及光敏化合物，特别是卤代甲基-1,3,5-三嗪的衍生物。 卤代甲基-1,3,5-三嗪是许多光化学反应的已知引发剂。混合引发剂已被公开用于可聚合单体。将卤代甲基-1,3,5-三嗪与第二种光引发剂结合在同一分子中，以提供一种改良的光引发剂是可取的。 本发明提供了对辐射敏感的有机卤素化合物，该化合物在一个分子中具有一个光致弱的卤代甲基-1,3,5-三嗪分子和至少一个光引发剂分子。本发明的化合物是良好的光引发剂，含有它们的组合物可用于印刷、复制、复印和其他成像系统。本发明化合物无需在光固化或光聚合组合物中结合使用光引发剂。