3-oxo-hexanal | 89489-41-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-oxo-hexanal
• 英文别名: Hexanon-(3)-al-(1)；Hexane-1,3-dione；3-oxohexanal
• CAS: 89489-41-8
• 化学式: C₆H₁₀O₂
• 分子量: 114.144
• InChiKey: PVLKSJIUOKAUMV-UHFFFAOYSA-N

物化性质

• 沸点：
  162.2±23.0 °C(Predicted)
• 密度：
  0.935±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  8
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-oxo-hexanal 、 4-(4-hexyloxyphenylazo)aniline 以 甲醇 为溶剂， 生成 (Z)-1-[4-(4-Hexyloxy-phenylazo)-phenylamino]-hex-1-en-3-one
  参考文献：
  名称：

  Mesogenic properties of novel enamino ketone ligands and their copper (II) complexes

  摘要：

  Several novel homologous series of ligands incorporating an enamino ketone quasi-ring and their copper complexes are synthesized and studied by thermal microscopy, DSC and EPR methods. The ligands {1-[4'-(4'-hexyloxyphenyloazo)phenyl]-3-alkylaminoprop-2-en-1-ones} and their complexes form enantiotropic nematic and smectic C phases with the nematic phase of. some of the complexes broader than 80 degrees C. The EPR spectra of the paramagnetic complexes show that the chelate centre is planar in dilute solution as well as in the magnetically concentrated smectic C phase. Exchanging the hexyloxy moiety for a hexylamino or N-hexyl-N-methylamino group gives a series of ligands and complexes with lower melting and clearing temperatures. Further molecular modifications including a reversal of the substitution pattern on the enamino ketone ring;are also presented.

  DOI：

  10.1039/jm9960600733
• 作为产物：
  描述：

  1-Methoxy-hexen-(1)-in-(3). 在 硫酸 、 对苯二酚 作用下， 生成 3-oxo-hexanal
  参考文献：
  名称：

  对甲氧基-1-己烯-1-yne-3和甲氧基-1-己二烯-1,3进行酸水解。取代的吡唑和顺己烯-3-醛的合成

  摘要：

  1-甲氧基-1-己烯-3-炔（I）的酸水解产生的主要产物是不稳定的β-氧己醛，而不是Herbertz先前提出的β-己醛。简要讨论了该反应的机理。在苯肼存在下酸水解I，生成两种1-苯基-预防性吡唑的混合物。用肼得到3-丙基-吡唑。该反应对于3-取代的吡唑的合成是普遍感兴趣的。

  DOI：

  10.1002/hlca.19630460531

文献信息

• Heterocyclic derivatives as metabotropic glutamate receptor modulators
  申请人：Merz Pharma GmbH & Co. KGaA

  公开号：EP2650284A1

  公开（公告）日：2013-10-16

  The invention relates to heterocyclic derivatives of formula I as well as their pharmaceutically acceptable salts. The invention further relates to a process for the preparation of such compounds. The compounds of the invention are mGluR5 modulators and are therefore useful for the control and prevention of acute and/or chronic neurological disorders.

  这项发明涉及公式I的杂环衍生物及其药学上可接受的盐。该发明还涉及制备这类化合物的方法。该发明的化合物是mGluR5调节剂，因此对于控制和预防急性和/或慢性神经系统疾病是有用的。
• Intermediate products, methods for their preparation and use thereof
  申请人：Personal Chemistry i Uppsala AB

  公开号：EP1367045A1

  公开（公告）日：2003-12-03

  Novel solid supported intermediate products of the general formula coupled to a solid polymeric support through one or both of the R1 groups or through the R4 group which are suitable for synthesis of heterocyclic compounds are disclosed. Methods for preparing such intermediate products are also disclosed and also the use of the intermediate products in simple and fast methods on solid phase for synthesis of heterocycles.

  揭示了一种新型的固体支持中间产物，其一般公式为，通过R1基团中的一个或两个或通过R4基团与固体聚合物支持物耦合，适用于合成杂环化合物。还公开了制备这种中间产物的方法，以及在固相上简单快速地合成杂环化合物的方法中使用这些中间产物。
• [EN] SMALL MOLECULE INHIBITION OF SULFOTRANSFERASE SULT1A3<br/>[FR] INHIBITION PAR PETITES MOLÉCULES DE LA SULFOTRANSFÉRASE SULT1A3
  申请人：UNIV PITTSBURGH COMMONWEALTH SYS HIGHER EDUCATION

  公开号：WO2020123482A1

  公开（公告）日：2020-06-18

  Provided herein are small molecule compounds and methods inhibiting human sulfotransferase 1A3 (SULT1A3) using these small molecule compounds. Methods of manufacturing and treatment are also disclosed.

  本文提供了一些小分子化合物以及使用这些小分子化合物抑制人类磺酸转移酶1A3（SULT1A3）的方法。同时还披露了相关的制备和治疗方法。
• METHOD OF MANUFACTURING BIPYRIDINIUM COMPOUND AND SYNTHETIC INTERMEDIATE OF THE SAME, METHOD OF MANUFACTURING DYE COMPOUND, AND NOVEL BIPYRIDINIUM COMPOUND AND NOVEL DYE COMPOUND COMPRISING THE SAME
  申请人：Nii Kazumi

  公开号：US20090082570A1

  公开（公告）日：2009-03-26

  Provided is a method of manufacturing a bipyridinium compound denoted by general formula (A). In general formula (A), Ar 1 and Ar 2 each independently denote an optionally substituted (hetero)aryl group, R 3 and R 4 each independently denote a substituent that may form a ring with a pyridine ring to which the substituent substitutes, m3 and m4 each independently denote an integer ranging from 0 to 4, X denotes a halogen atom or RSO 3 , and R denotes an optionally substituted aryl group or alkyl group. The method can manufacture a 4,4′-bipyridinium compound under mild reaction conditions in an integrated manner without separation of intermediates.

  提供了一种制造双吡啶化合物的方法，其通用式为(A)。在通用式(A)中，Ar1和Ar2分别独立表示可选择取代的(杂)芳基团，R3和R4分别独立表示可与取代基形成环的基团，m3和m4分别独立表示范围从0到4的整数，X表示卤原子或RSO3，R表示可选择取代的芳基团或烷基团。该方法可以在温和的反应条件下以一体化方式制造4,4'-双吡啶化合物，无需中间体的分离。
• Chalcogen–Chalcogen Bonding Catalysis Enables Assembly of Discrete Molecules
  作者：Wei Wang、Haofu Zhu、Shuya Liu、Zhiguo Zhao、Liang Zhang、Jingcheng Hao、Yao Wang

  DOI：10.1021/jacs.9b03806

  日期：2019.6.12

  X-ray crystal structures, catalysis that harnesses the power of such chalcogen-chalcogen bonding interactions to produce advanced molecules remains an unresolved problem. Here, we show that a class of extraordinary chalcogen-bonding catalysts enables assembly of discrete small molecules including three β-ketoaldehydes and one indole, leading to the construction of N-heterocycles in a highly efficient manner

  尽管观察到 X 射线晶体结构中硫属元素原子之间的非共价相互作用，利用这种硫属元素-硫属元素键合相互作用的力量来产生高级分子的催化作用仍然是一个悬而未决的问题。在这里，我们展示了一类非凡的硫属键合催化剂能够组装离散的小分子，包括三个 β-酮醛和一个吲哚，从而以高效的方式构建 N-杂环。这些设计合理的催化剂的强大活化能力为硫属元素键合催化的内在局限性提供了通用的解决方案。