2-methyl-5-oxopentanoic acid | 3507-72-0

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 2-methyl-5-oxopentanoic acid
• 英文别名: 2-Methyl-5-oxovaleric acid；methyl-5-oxopentanoic acid；2-Oxopropylpropanoate
• CAS: 3507-72-0
• 化学式: C₆H₁₀O₃
• mdl: MFCD19228777
• 分子量: 130.144
• InChiKey: HKHIDJPZKVXQFU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  9
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.666
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-methyl-5-oxopentanoic acid 、 5,5-二甲基-1,3-环己二酮 以 乙醇 为溶剂， 生成 (+-)-5,5-Bis-<4,4-dimethyl-2,6-dioxo-cyclohexyl>-2-methyl-valeriansaeure
  参考文献：
  名称：

  Salmon-Legagneur,F.; Le Goff,Y., Bulletin de la Societe Chimique de France, 1965, p. 1767 - 1772

  摘要：

  DOI：
• 作为产物：
  描述：

  <3,3-Diethoxy-propyl>-methyl-malonsaeure-diethylester 生成 2-methyl-5-oxopentanoic acid
  参考文献：
  名称：

  Salmon-Legagneur,F.; Le Goff,Y., Bulletin de la Societe Chimique de France, 1965, p. 1767 - 1772

  摘要：

  DOI：

文献信息

• [EN] SUBSTITUTED PYRIDONES AS INHIBITORS OF POLY(ADP-RIBOSE) POLYMERASE (PARP)<br/>[FR] PYRIDONES SUBSTITUES INHIBITEURS DE LA POLY(ADP-RIBOSE) POLYMERASE (PARP)
  申请人：AVENTIS PHARMA INC

  公开号：WO2005097750A1

  公开（公告）日：2005-10-20

  The present invention discloses and claims a series of 2,3,5-substituted pyridone derivatives as defined herein. This invention also relates to methods of making these compounds. The compounds of this invention are inhibitors of poly(adenosine 5'-diphosphate ribose) polymerase (PARP) and are therefore useful as pharmaceutical agents, especially in the treatment and/or prevention of a variety of diseases, including diseases associated with the central nervous system and cardiovascular disorders.

  本发明公开并声明了一系列如下定义的2,3,5-取代吡啶酮衍生物。本发明还涉及制备这些化合物的方法。本发明的化合物是多聚腺苷酸二磷酸核糖酶（PARP）的抑制剂，因此在制药剂中特别用于治疗和/或预防各种疾病，包括与中枢神经系统和心血管疾病相关的疾病。
• [EN] 5-OXO-ETE RECEPTOR ANTAGONIST COMPOUNDS<br/>[FR] COMPOSÉS ANTAGONISTES DES RÉCEPTEURS 5-OXO-ETE
  申请人：UNIV MCGILL

  公开号：WO2010127452A1

  公开（公告）日：2010-11-11

  The present invention relates to novel pharmaceutically-useful compounds which are antagonists of the 5-oxo-ETE receptors, such as the OXE receptor. These compounds have use as therapeutic and/or prophylactic agents for diseases characterized by tissue eosinophilia, such as inflammatory conditions including respiratory diseases. The invention also relates to pharmaceutical compositions, to the use of such compounds and compositions as medicaments, and to therapeutic methods.

  本发明涉及一种新型的药用化合物，它们是5-oxo-ETE受体的拮抗剂，如OXE受体。这些化合物可用作治疗和/或预防组织嗜麻细胞增多等疾病的药物，如包括呼吸道疾病在内的炎症性疾病。该发明还涉及制药组合物，以及将这些化合物和组合物用作药物、以及治疗方法。
• Binding ligand linked drug delivery conjugates of tubulysins
  申请人：Leamon Christopher Paul

  公开号：US20130116195A1

  公开（公告）日：2013-05-09

  Described herein are compounds, pharmaceutical compositions, and methods for treating pathogenic cell populations. Kits including the compounds or pharmaceutical compositions are described. The compounds described herein include conjugates of tubulysins and folates. The conjugates also include a releasable bivalent linker.

  本文描述了化合物、药物组合物和治疗病原细胞群的方法。还描述了包含这些化合物或药物组合物的试剂盒。本文所述的化合物包括管藻菌素和叶酸的结合物。这些结合物还包括可释放的双价连接剂。
• Mechanistic and synthetic aspects of the acid-catalysed hydrolysis of 2,2-dimethoxy-3,4-dihydropyrans into 3,4-dihydro-α-pyrones and δ-keto esters
  作者：J.W. Scheeren、C.G. Bakker、R. Peperzak、R.J.F. Nivard

  DOI：10.1016/s0040-4039(00)95431-5

  日期：1987.1

  Acid-catalysed hydrolysis of 2,2-dimethoxy-3,4-dihydropyrans () yields mixtures of δ-keto esters () and 3,4-dihydro-α-pyrones (). The amount of increases with increasing alkyl substitution in the 3-, 5- and 6-position of and when the hydrolysis is carried out in a two-phases system of water/dichloromethane. It is shown that is formed directly from whereas is formed directly from and by methanolysis

  酸催化的2,2-二甲氧基-3,4-二氢吡喃（）水解生成δ-酮酸酯（）和3,4-二氢-α-吡喃酮（）的混合物。当在水/二氯甲烷的两相系统中进行水解时，随着在3位，5位和6位烷基的取代增加而增加的量。结果表明，甲醇直接由形成，而甲醇则由甲醇直接形成。讨论了这些水解反应的机理和合成方面。
• Pseudoacids. I. 4- and 5-Oxoacids
  作者：E. J. Valente、J. F. Fuller、J. D. Ball

  DOI：10.1107/s010876819701149x

  日期：1998.4.1

  commonly occur in compounds with proximate carboxylic acid and carbonyl (aldehyde or ketone) functions for the formation of five- or six-membered rings. Examples include trans-2,3-disubstituted aliphatic, (Z)-2,3-olefinic and o-disubstituted aromatic acids. Crystal structures of compounds in these categories are reported: trans-4-methyl-3-oxo-6-hydroxytetrahydropyran-3-carboxylic acid (6), monoclinic,

  某些4-和5-含氧酸可能以环状环丙醇（或假酸）形式存在。这些通常存在于具有最接近羧酸和羰基（醛或酮）功能的化合物中，以形成五元或六元环。实例包括反式-2，3-二取代的脂族酸，（Z）-2，3-烯烃和邻二取代的芳族酸。报告了这些类别化合物的晶体结构：反式-4-甲基-3-氧代-6-羟基四氢吡喃-3-羧酸（6），单斜晶，C2 / c，a = 25.412（5），b = 6.291（1 ），c = 10.757（2）A，β= 104.84（3）度；青霉酸（7），4-甲氧基-5-羟基-5-（2'-丙烯基）二氢呋喃-2-酮，四方，P4（2）/ n，a = b = 15.83（2），c = 7.016（ 11）A；粘氯酸（8），（Z）-3,4-二氯-5-羟基二氢呋喃-2-酮，三斜晶系，P1，a = 6.227（5），b = 8.085（5），c = 12.369（9）A， alpha = 99。50（5），β=