3-methyl-4-oxo-4-(p-tolyl)but-2-enoic acid | 35504-95-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-methyl-4-oxo-4-(p-tolyl)but-2-enoic acid
• 英文别名: 3-methyl-4-oxo-4-p-tolyl-crotonic acid；β-Methyl-β-p-toluyl-acrylsaeure；3-Oxo-2-methyl-3-p-tolyl-propen-(1)-carbonsaeure-(1)；β-p-Toluyl-crotonsaeure；3-Methyl-4-oxo-4-p-tolyl-crotonsaeure；(E)-3-methyl-4-(4-methylphenyl)-4-oxobut-2-enoic acid
• CAS: 35504-95-1
• 化学式: C₁₂H₁₂O₃
• 分子量: 204.225
• InChiKey: VZFVXTWVQSQHOW-VQHVLOKHSA-N

物化性质

• 沸点：
  370.9±42.0 °C(Predicted)
• 密度：
  1.168±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 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：

  3-methyl-4-oxo-4-(p-tolyl)but-2-enoic acid 在 palladium on activated charcoal 、 水 作用下， 生成 3-methyl-4-oxo-4-p-tolyl-butyric acid
  参考文献：
  名称：

  Mayer; Stamm, Chemische Berichte, 1923, vol. 56, p. 1433

  摘要：

  DOI：
• 作为产物：
  描述：

  柠康酸酐 、 甲苯 在 三氯化铝 作用下， 生成 3-methyl-4-oxo-4-(p-tolyl)but-2-enoic acid 、 (E)-2-methyl-4-(4-methylphenyl)-4-oxo-2-butenoic acid
  参考文献：
  名称：

  Mayer; Stamm, Chemische Berichte, 1923, vol. 56, p. 1431

  摘要：

  DOI：

文献信息

• Efficient Multigram-Scale Synthesis of 7-Substituted 3-Methyltetral-1-ones and 6-Fluoromenadione
  作者：Nathan Trometer、Matthieu Roignant、Elisabeth Davioud-Charvet

  DOI：10.1021/acs.oprd.1c00421

  日期：2022.4.15

  Herein, we report a safe and economical multigram synthesis of 6-fluoromenadione, an intermediate in the synthesis of novel biologically active agents. The key to this six-step sequence process involves the condensation of the readily available starting 4′-fluoropropiophenone and glyoxylic acid, a bromination–elimination sequence from 7-fluoro-3-methyltetral-1-one allowing aromatization of the naphthol

  在此，我们报告了一种安全且经济的多克合成 6-氟甲萘醌，一种合成新型生物活性剂的中间体。这个六步序列过程的关键涉及容易获得的起始 4'-氟苯丙酮和乙醛酸的缩合，这是一个从 7-fluoro-3-methyltetral-1-one 的溴化-消除序列，允许萘酚中间体芳构化，然后被氧化成相应的 6-氟甲萘醌。多克过程已从 25 g 起始材料规模得到证明，总产率提高了 50%，然后应用于五种其他 7-取代的 3-甲基四氢萘酮及其相应的 6-取代甲萘醌。
• Carbonylacrylic derivatives as potential antimicrobial agents. Correlations between activity and reactivity toward cysteine
  作者：Alma Dal Pozzo、Maurizio Acquasaliente、Giovanni Donzelli、Paolo De Maria、M. Christina Nicoli

  DOI：10.1021/jm00392a026

  日期：1987.9

  A number of 3-carbonylacrylic acid derivatives were prepared, with a view to varying systematically the stereoelectronic environment of the conjugated double bond. The rates of reaction with cysteine were measured spectrophotometrically when possible or by stopped flow when very fast. Some of the final reaction products were isolated. Other properties examined were partition substituent constants and antimicrobial activity. On the basis of published data and these studies, the activity appears to be the combined effect of at least two mechanisms, one probably related to the effect of these structures on surface tension, the other to the electrophilic properties of the unsaturated system.
• METHODS, COMPOSITIONS, AND KITS FOR THE TREATMENT OF CANCER
  申请人：Haggerty Timothy J.

  公开号：US20140335050A1

  公开（公告）日：2014-11-13

  The invention features methods, compositions, and kits for the administration of an HSP90 inhibitor, OBAA, flunarizine, aphidicolin, damnacanthal, dantrolene, or an analog thereof, alone, or in combination with, e.g., a TAA, an antigen-binding scaffold (e.g., an antibody, a soluble T cell receptor, or a chimeric receptor) specific for a TAA, a cell (e.g., a white blood cell that targets a cancer cell), and/or an IFN-β receptor agonist or an IFN-γ receptor agonist, for the treatment of cancer.