6-(4-硝基苯基)己烷-2,4-二酮 | 192650-25-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 6-(4-硝基苯基)己烷-2,4-二酮
• 英文名称: 6-(4-nitrophenyl)hexane-2,4-dione
• CAS: 192650-25-2
• 化学式: C₁₂H₁₃NO₄
• 分子量: 235.24
• InChiKey: NWZJKEYRGINDBY-UHFFFAOYSA-N

物化性质

• 熔点：
  229 °C
• 沸点：
  389.0±22.0 °C(Predicted)
• 密度：
  1.210±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  80
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  6-(4-硝基苯基)己烷-2,4-二酮 在 palladium on activated charcoal 氢气 、 对甲苯磺酸 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 、 乙酸乙酯 、 甲苯 为溶剂， 生成 3-{2-[2-(2-{2-[2-Formyl-2'-(isoxazol-5-ylsulfamoyl)-biphenyl-4-yloxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-N-(4-{2-[2-(2-methyl-[1,3]dioxolan-2-ylmethyl)-[1,3]dioxolan-2-yl]-ethyl}-phenyl)-propionamide
  参考文献：
  名称：

  Chemically programmed antibodies: Endothelin receptor targeting CovX-Bodies™

  摘要：

  Aryl sulfonamide-based endothelin antagonists were synthesized and covalently linked to the reactive lysine of the m38C2 antibody to create a series of CovX-Bodies. These chemically programmed antibodies behaved as potent endothelin receptor antagonists in vitro and had antitumor efficacy in a prostate cancer xenograft model which, on a molar basis, far exceeded the activity of the parent small molecule. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.10.009
• 作为产物：
  描述：

  3-(4-硝基苯基)丙酸 在 4-二甲氨基吡啶 、 草酰氯 、 对甲苯磺酸 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 2-甲基四氢呋喃 、 二氯甲烷 、 甲苯 为溶剂， 生成 6-(4-硝基苯基)己烷-2,4-二酮
  参考文献：
  名称：

  Synthesis of a novel analytical reagent for the determination of active sites for conjugation on a catalytic aldolase monoclonal antibody

  摘要：

  An optimized and scalable synthesis of a novel analytical reagent for the determination of the number of active sites available for conjugation on a catalytic aldolase monoclonal antibody (mAb) is described. The original conditions suffered from lack of reproducibility, incomplete reactions, and required several chromatographies and lyophilizations that afforded material of low purity. A redesigned route and optimized protocols have been developed that eliminate the use of toxic and unsafe reagents such as HMPA and HATU. In addition, the number of chromatographies has been reduced to only one and time-consuming and energy-intensive lyophilizations are no longer required. The overall yield has been considerably improved from the original 4% to 20% after telescoping the last two steps of the synthesis and this new approach allowed for the preparation of material with higher chemical purity (>= 99% vs the initial 90%) to meet specifications. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.01.016

文献信息

• Anti-angiogenic compounds
  申请人：Bradshaw W. Curt

  公开号：US20060205670A1

  公开（公告）日：2006-09-14

  The present invention provides AA targeting compounds which comprise AA targeting agent-linker conjugates which are linked to a combining site of an antibody. Various uses of the compounds are provided, including methods to treat disorders connected to abnormal angiogenesis.

  本发明提供了包括与抗体的结合位点连接的AA靶向剂-连接剂共轭物的AA靶向化合物。提供了化合物的各种用途，包括治疗与异常血管生成相关的疾病的方法。
• GLUCAGON-LIKE PROTEIN-1 RECEPTOR (GLP-1R) AGONIST COMPOUNDS
  申请人：BRADSHAW Curt W.

  公开号：US20090098130A1

  公开（公告）日：2009-04-16

  The present invention provides GA targeting compounds which comprise GA targeting agent-linker conjugates linked to a combining site of an antibody. Various uses of the compounds are provided, including methods to prevent or treat diabetes or diabetes-related conditions.

  本发明提供了包括连接到抗体结合位点的GA靶向剂-连接剂共轭物的GA靶向化合物。提供了化合物的各种用途，包括预防或治疗糖尿病或与糖尿病相关的疾病的方法。
• ANTI-ANGIOGENIC COMPOUNDS
  申请人：Bradshaw Curt

  公开号：US20080166364A1

  公开（公告）日：2008-07-10

  The present invention provides AA targeting compounds which comprise AA targeting agent-linker conjugates which are linked to a combining site of an antibody. Various uses of the compounds are provided, including methods to treat disorders connected to abnormal angiogenesis.

  本发明提供了包括与抗体的结合位点连接的AA靶向剂-连接剂共轭物的AA靶向化合物。提供了化合物的各种用途，包括治疗与异常血管生成相关的疾病的方法。
• Artificial aldolases from peptide dendrimer combinatorial libraries
  作者：Jacob Kofoed、Tamis Darbre、Jean-Louis Reymond

  DOI：10.1039/b607342e

  日期：——

  Peptide dendrimers were investigated as synthetic models for aldolase enzymes. Combinatorial libraries were prepared with aldolase active residues such as lysine and proline placed at the dendrimer core or near the surface. On-bead selection for aldolase activity was carried out using the dye-labelled 1,3-diketone 1a, suitable for covalent trapping of enamine-reactive side-chains, and the fluorogenic

  研究了肽树状聚合物作为醛缩酶的合成模型。用醛缩酶活性残基例如赖氨酸和脯氨酸置于树状聚合物核心或表面附近制备组合文库。使用适合于共价捕获烯胺反应性侧链的染料标记的1,3-二酮1a和荧光烯醇化探针6，对醛缩酶活性进行珠上选择。醛缩酶树状聚合物催化丙酮的醛醇缩合反应，二羟基丙酮和环己酮与硝基苯甲醛。与酶一样，树枝状聚合物在水性介质中显示出强醛缩酶活性，但在有机溶剂中也具有活性。树枝状聚合物催化的醛醇缩合反应在1小时内在25摄氏度下用1 mol％的催化剂在3小时内达到了完全转化，并给出了醛基产物的ee高达65％。
• Anti-Angiogenic Compounds
  申请人：Bradshaw Curt W.

  公开号：US20080152660A1

  公开（公告）日：2008-06-26

  The present invention provides AA targeting compounds which comprise AA targeting agent-linker conjugates which are linked to a combining site of an antibody. Various uses of the compounds are provided, including methods to treat disorders connected to abnormal angiogenesis.

  本发明提供了AA靶向化合物，其中包括与抗体结合位点连接的AA靶向剂-连接剂共轭物。提供了化合物的各种用途，包括治疗与异常血管生成有关的疾病的方法。