3-[4-benzoic acid]pentane-2,4-dione

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 3-[4-benzoic acid]pentane-2,4-dione
• 英文别名: 4-(2,4-Dioxopentan-3-yl)benzoic acid
• 化学式: C₁₂H₁₂O₄
• 分子量: 220.225
• InChiKey: OYBIJBMWQFFKCU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  71.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-[4-benzoic acid]pentane-2,4-dione 、 4'-(4-氨基苯基)-2,2':6',2-三联吡啶 在 4-二甲氨基吡啶 、 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 、 N,N-二甲基甲酰胺 为溶剂， 以22%的产率得到4'-(N-(4-(2,4-dioxopentan-3-yl)phenyl)benamide)2,2':6',2''-terpyridine
  参考文献：
  名称：

  Photoelectrochemical oxidation of a turn-on fluorescent probe mediated by a surface MnII catalyst covalently attached to TiO2 nanoparticles

  摘要：

  A manganese complex covalently attached to a TiO2 electrode via a light-absorbing organic linker (L) was used in the photooxidation of 2',7'-dihydrodichlorofluorescein (H2DCF). Significant and sustained photocurrent was observed upon visible-light illumination of the fully assembled anode in the presence of the substrate. The two-electron, two-proton oxidation of H2DCF yields the fluorescent compound, 2',7'-dichlorofluorescein (DCF). Our studies suggest that the MnII-L-TiO2 architecture is an effective photoanode for multielectron chemistry, as production of DCF under visible-light illumination exceeds yields observed for bare TiO2 as well as Zn-II-L-TiO2 anodes. The turn-on fluorescent behavior of H2DCF upon oxidation makes it an excellent substrate for the study of new photoanodes. The high fluorescence quantum yield of DCF allows for nanomolar sensitivity and real-time monitoring of substrate oxidation. (C) 2013 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jcat.2013.07.001
• 作为产物：
  描述：

  methyl 4-(3'-acetylacetonato)benzoate 在 pig liver esterase 作用下， 以 phosphate buffer 、 丙酮 为溶剂， 反应 4.0h， 以75%的产率得到3-[4-benzoic acid]pentane-2,4-dione
  参考文献：
  名称：

  双核配合物和一维链，包括含有乙酰丙酮酸酯功能的双功能配体

  摘要：

  摘要含有两个乙酰丙酮 (acac) 配体的系统由芳香族间隔基 (1-3) 隔开，在双齿氮配体存在下与 Cu(II) 反应形成结晶、封端、双核（零维）结构 (6-8)。7 和 8 中相邻分子上堆叠的芳香配体之间的非共价相互作用在晶体中产生一维链。分子 1-3 无法在单独与 Cu(II) 反应时产生具有共价金属有机键的结晶一维链。系统 5 包含单个 acac 配体和吡啶基氮，在双齿氮配体 (9) 存在下与 Cu(II) 反应形成结晶的一维链。链的共价键带从 acac 到 Cu(II) 再到吡啶基氮，然后返回到 acac。9中的菲咯啉配体提供与晶体中相邻链的非共价键合以产生二维层状结构。图形摘要双核配合物和包含双功能配体的一维链 Joseph B. Lambert 和 Zhongqiang Liu 被芳族间隔基分隔的两个乙酰丙酮配体在双齿氮配体存在下与 Cu(II) 反应形成结晶的、封端的、双核

  DOI：

  10.1007/s10870-007-9224-7

文献信息

• α-Arylation of β-diketones with aryl halides catalyzed by CuO/aluminosilicate
  作者：S. Ganesh Babu、R. Sakthivel、N. Dharmaraj、R. Karvembu

  DOI：10.1016/j.tetlet.2014.10.098

  日期：2014.12

  α-Arylation of β-diketones has been carried out over CuO/aluminosilicate catalyst under ligand-free condition. The reaction conditions were optimized with different solvents, bases, catalyst amounts, and temperatures using acetylacetone and 4-bromobenzaldehyde as a model system. The scope of the catalytic system was extended to include various substituted aryl halides. 27 examples were successfully

  β-二酮的α-芳基化反应是在无配体条件下于CuO /铝硅酸盐催化剂上进行的。使用乙酰丙酮和4-溴苯甲醛作为模型系统，使用不同的溶剂，碱，催化剂量和温度优化反应条件。催化体系的范围扩大到包括各种取代的芳基卤化物。成功证明了27个实例，收率在55％至94％之间。在存在C–Cl键的情况下，C–Br键被区域选择性激活。类似地，在二苯甲酰基丙酮的存在下，乙酰丙酮被4-溴苯甲醛化学选择性芳基化。通过热过滤试验确认了催化剂的非均相性质。还发现该催化剂是可重复使用的。
• An Efficient and Mild CuI/<scp>l</scp>-Proline-Catalyzed Arylation of Acetylacetone or Ethyl Cyanoacetate
  作者：Yongwen Jiang、Nan Wu、Haihong Wu、Mingyuan He

  DOI：10.1055/s-2005-918921

  日期：——

  The coupling reaction of aryl iodides with acetylacetone or ethyl cyanoacetate under catalysis of CuI/l-proline works at ­relatively mild conditions to provide 3-aryl-2, 4-pentanediones and α-aryl cyanoacetates in moderate to good yields.

  在CuI/l-脯氨酸催化下，芳基碘化物与乙酰乙酮或乙基氰乙酸酯的偶联反应在相对温和的条件下进行，能够生成3-芳基-2, 4-戊二酮和α-芳基氰乙酸酯，产率中等至良好。
• Modified Malonate Derivatives
  申请人：Grimm Jonathan

  公开号：US20100160327A1

  公开（公告）日：2010-06-24

  The present invention relates to a novel class of modified malonate derivatives. The modified malonate compounds can be used to treat cancer. The modified malonate compounds can also inhibit histone deacetylase and are suitable for use in selectively inducing terminal differentiation, and arresting cell growth and/or apoptosis of neoplastic cells, thereby inhibiting proliferation of such cells. Thus, the compounds of the present invention are useful in treating a patient having a tumor characterized by proliferation of neoplastic cells. The compounds of the invention may also be useful in the prevention and treatment of TRX-mediated diseases, such as autoimmune, allergic and inflammatory diseases, and in the prevention and/or treatment of diseases of the central nervous system (CNS), such as neurodegenerative diseases. The present invention further provides pharmaceutical compositions comprising the modified malonate derivatives and safe dosing regimens of these pharmaceutical compositions, which are easy to follow, and which result in a therapeutically effective amount of the modified malonate derivatives in vivo.

  本发明涉及一种新的改性丙二酸酯衍生物类，这些改性丙二酸酯化合物可用于治疗癌症。这些改性丙二酸酯化合物还可以抑制组蛋白去乙酰化酶，并适用于选择性诱导终末分化，阻止肿瘤细胞生长和/或凋亡，从而抑制这些细胞的增殖。因此，本发明的化合物在治疗具有肿瘤细胞增殖特征的患者方面非常有用。本发明的化合物还可以用于预防和治疗TRX介导的疾病，例如自身免疫、过敏和炎症性疾病，并用于预防和/或治疗中枢神经系统（CNS）疾病，例如神经退行性疾病。本发明还提供了包括改性丙二酸酯衍生物的药物组合物和这些药物组合物的安全用药方案，这些方案易于遵循，并在体内产生治疗有效量的改性丙二酸酯衍生物。
• US8158825B2
  申请人：——

  公开号：US8158825B2

  公开（公告）日：2012-04-17