5-methoxycarbonyl-4-oxopentanoic acid | 191542-37-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 英文名称: 5-methoxycarbonyl-4-oxopentanoic acid
• 英文别名: 3-oxo-adipic acid-1-methyl ester；3-Oxo-adipinsaeure-1-methylester；6-Methoxy-4,6-dioxohexanoic acid
• CAS: 191542-37-7
• 化学式: C₇H₁₀O₅
• 分子量: 174.153
• InChiKey: DAFOEFZZQFVDFK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  12
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  80.7
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  5-methoxycarbonyl-4-oxopentanoic acid 在 吡啶 、 乙酸酐 作用下， 生成 ((Ξ)-5-oxo-dihydro-[2]furyliden)-acetic acid methyl ester
  参考文献：
  名称：

  关于环戊烷-1,3-二酮和异构烯醇内酯。第二次沟通。丁醇-γ-乙酸酯（5-氧代-四氢呋喃基（2）乙酸酯）

  摘要：

  1.合成丁烯基-γ-乙酸甲酯（5-氧代-四氢呋喃基-（2）-乙酸酯）和相应的乙酯。通过氢化，氧化，水解和显色反应特别证明了它们的组成。由于乙酯与A. Becker a认为的物质不同，后者必须具有不同的结构。

  DOI：

  10.1002/hlca.19490320712
• 作为产物：
  描述：

  3-氧代-己二酸 1-乙基酯 6-甲基酯 、 alkaline earth salt of/the/ methylsulfuric acid 生成 5-methoxycarbonyl-4-oxopentanoic acid
  参考文献：
  名称：

  关于环戊烷-1,3-二酮和异构烯醇内酯。第二次沟通。丁醇-γ-乙酸酯（5-氧代-四氢呋喃基（2）乙酸酯）

  摘要：

  1.合成丁烯基-γ-乙酸甲酯（5-氧代-四氢呋喃基-（2）-乙酸酯）和相应的乙酯。通过氢化，氧化，水解和显色反应特别证明了它们的组成。由于乙酯与A. Becker a认为的物质不同，后者必须具有不同的结构。

  DOI：

  10.1002/hlca.19490320712

文献信息

• Palladium-catalyzed carbon-carbon bond forming reactions
  申请人：Liu R. David

  公开号：US20070066851A1

  公开（公告）日：2007-03-22

  A novel palladium-mediated carbon-carbon bond forming reaction has been discovered using DNA-templated chemistry. The inventive reaction involves the palladium-mediated coupling of a terminal alkyne with an alkene to form an enone. A catalytic amount of palladium may be used in the reaction if an oxidant is present. The reactions is also compatible with a variety of organic solvent as well as aqueous solution. Both intermolecular and intramolecular reactions have been demonstrated. This novel carbon-carbon bond forming reaction is particularly useful in the synthesis of macrocycles. Kits, reagents, catalysts, solvents, oxidants, salts, acids, instructions, and other materials useful in the practice of the inventive reaction are also provided.

  一项新型的钯介导的碳-碳键形成反应已经通过DNA模板化学发现。这种创新的反应涉及到钯介导的末端炔与烯烃的偶联反应，形成烯酮。如果存在氧化剂，则可以在反应中使用少量的催化剂钯。该反应还与多种有机溶剂以及水溶液兼容。已经证明了分子间和分子内反应。这种新型的碳-碳键形成反应在大环合成中特别有用。同时还提供了工具包、试剂、催化剂、溶剂、氧化剂、盐、酸、说明书和其他在实践中有用的材料。
• COMPOUNDS, REACTIONS, AND SCREENING METHODS
  申请人：HARTWIG John F.

  公开号：US20130274144A1

  公开（公告）日：2013-10-17

  The invention provides a method comprising identifying a successful metal-mediated conjugation reaction by analyzing a test mixture for the presence of a conjugation product. The invention provides a two-dimensional approach to reaction discovery in which many catalysts for many catalytic reactions can be tested simultaneously to provide an efficient discovery platform. Reactants and products from the system can be identified using techniques such as gas chromatography, liquid chromatography, mass spectrometry, and combinations thereof.

  本发明提供了一种方法，其中包括通过分析测试混合物中的共轭产物的存在来识别成功的金属介导的共轭反应。本发明提供了一种二维方法来发现反应，其中可以同时测试许多催化剂和催化反应，以提供高效的发现平台。可以使用气相色谱、液相色谱、质谱等技术来识别系统中的反应物和产物。
• Substituted hexahydropyrrolo(1,2-a)-quinoline, hexahydro-1H-pyrido(1,2-a)-quinoline, hexahydrobenzo(3)indene and octahydrophenanthrene CNS agents
  申请人：PFIZER INC.

  公开号：EP0090516A1

  公开（公告）日：1983-10-05

  Tricyclic benzo fused compounds of the formula and pharmaceutically acceptable cationic and acid addition salts thereof, wherein n is zero, 1 or 2, and t is 1 or 2; M is CH or N, R1 is H or certain acyl groups; Q is CO2R4, CORS, C(OR7)R5R6, CN, CONR9R10, CH2NR9R10, CH2NHCOR11, CH2NHSO2R12, 5-tetrazolyl or when n is 1, Q and OR1 together form a lactone or certain reduced derivatives thereof; and Z is certain alkyl, alkoxy, alkoxyalkyl, aralkyl, aralkoxy, aryloxyalkyl or aralkoxyalkyl groups, are valuable central nervous system active agents, methods for their use, pharmaceutical compositions containing them and certain intermediates therefor.

  式中的三环苯并融合化合物 及其药学上可接受的阳离子盐和酸加成盐，其中 n 为零、1 或 2，t 为 1 或 2；M 为 CH 或 N，R1 为 H 或某些酰基；Q 为 CO2R4、CORS、C(OR7)R5R6、CN、CONR9R10、CH2NR9R10、CH2NHCOR11、CH2NHSO2R12、5-四唑基，或当 n 为 1 时，Q 和 OR1 共同形成内酯或其某些还原衍生物；和 Z 是某些烷基、烷氧基、烷氧基烷基、芳基、芳氧基烷基或芳氧基烷基，这些都是有价值的中枢神经系统活性剂、使用方法、含有它们的药物组合物及其某些中间体。
• Ruggli; Maeder, Helvetica Chimica Acta, 1943, vol. 26, p. 1494
  作者：Ruggli、Maeder

  DOI：——

  日期：——
• Three- to Six-Carbon Ring-Enlargement Reaction of Cyclic Ortho Esters Bearing a Diazocarbonyl Side Chain. Use of the Intramolecular Formation of Tricyclooxonium Ylides
  作者：Akira Oku、Munenori Numata

  DOI：10.1021/jo991332t

  日期：2000.4.1

  Two types of bicyclic ortho esters 14 and 18, which are tethered to a diazocarbonyl group by polymethylene linkages -(CH2)(n)- of different lengths (n = 1-3 for 14 and 1-4 for 18), were prepared and catalytically decomposed by treatment with Rh-2(OAc)(4) either in the presence or absence of a protic nucleophile (MeOH, PhOH, AcOH) to give ring-enlargement product lactones 25 and 30 of different sizes. With 14, the enlargement took place when n = 1 or 2, but not when n = 3. With 18, in which the diazo carbon is substituted with a methoxycarbonyl group, the length of the chain can be extended further to n. = 4 to obtain ring-enlargement products or their derivatives. All of these reactions could be explained in terms of the intermediacy of tricyclooxonium ylides 22 and 28. The ylides form an equilibrium with the corresponding ring-opened zwitterions 22' and 28', respectively, which, after protonation by a protic nucleophile, undergo mainly ring-enlargement to form medium-sized or large oxalactones rather than 1,2-rearrangement.