4-(3,4-二甲基苯基)-4-氧丁酸 | 51036-98-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4-(3,4-二甲基苯基)-4-氧丁酸
• 英文名称: 3-(3,4-dimethylbenzoyl)propionic acid
• 英文别名: 4-(3,4-dimethylphenyl)-4-oxobutanoic acid
• CAS: 51036-98-7
• 化学式: C₁₂H₁₄O₃
• mdl: MFCD01320027
• 分子量: 206.241
• InChiKey: UXIHUHNPOHTZAQ-UHFFFAOYSA-N

物化性质

• 熔点：
  129 °C
• 沸点：
  402.1±33.0 °C(Predicted)
• 密度：
  1.138±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2918300090

反应信息

• 作为反应物：
  描述：

  4-(3,4-二甲基苯基)-4-氧丁酸 在 sodium hydroxide 、 sodium hypochlorite 作用下， 生成 3,4-二甲基苯甲酸
  参考文献：
  名称：

  The barrier layer in the southern region of the South China Sea

  摘要：

  By analysing the CTD data in the southern region of the South China Sea gathered during six cruises between 1989 and 1999, a barrier layer with seasonal variation just like what exists in the equatorial oceans Is found in this region. It is the first discovery in such a marginal sea yet. It is strong in autumn and a little weak In summer and winter. The thicker the barrier layer, the higher the average temperature of the upper mixed layer. The region with the thicker barrier layer overlaps the region with the higher average temperature of the upper mixed layer, and accords with the thicker region of the warm pool in the South China Sea got from the Levitus data. The barrier layer in the southern region of the South China Sea has significant influence on the heat storage of the upper ocean there.

  DOI：

  10.1007/bf03183396
• 作为产物：
  描述：

  丁二酸酐 、 邻二甲苯 在 aluminum (III) chloride 作用下， 生成 4-(3,4-二甲基苯基)-4-氧丁酸
  参考文献：
  名称：

  作为抗惊厥药的哒嗪酮杂合体的设计、合成和药理学筛选

  摘要：

  根据抗惊厥活性所必需的药效学要求，设计并合成了一系列含有哒嗪酮衍生物的新型杂化苯并咪唑。通过金标准最大电休克 (MES) 和皮下戊四唑 (scPTZ) 诱导的癫痫模型评估合成的化合物对小鼠的抗惊厥活性。在测试的化合物中，SS-4F 在两种筛选中均显示出显着的抗惊厥活性，MES 和 scPTZ 筛选中的 ED50 值分别为 25.10 和 85.33 mg/kg。化合物 SS-4F 因其高几倍的保护指数而成为更安全有效的抗惊厥药。此外，与对照相比，γ-氨基丁酸（GABA）估计结果显示 GABA 水平显着增加（1.7 倍），

  DOI：

  10.1002/ardp.201700135

文献信息

• Synthesis of Novel Pterocarpen Analogues <i>via</i> [3 + 2] Coupling‐Elimination Cascade of α,α‐Dicyanoolefins with Quinone Monoimines
  作者：Hui Chen、Sihan Zhao、Shaobing Cheng、Xingjie Dai、Xiaoying Xu、Weicheng Yuan、Xiaomei Zhang

  DOI：10.1002/jhet.3543

  日期：2019.5

  By employing triethylamine as a catalyst, [3 + 2] coupling‐elimination cascade of α,α‐dicyanoolefins with quinone monoimines was realized. The reactions afforded various novel pterocarpen analogues with generally moderate yields (up to 75%). In addition, a plausible reaction mechanism was proposed.

  以三乙胺为催化剂，实现了α，α-二氰基烯烃与醌单亚胺的[3 + 2]偶合消除级联反应。反应提供了各种新的翼果木类似物，具有通常中等的收率（高达75％）。另外，提出了合理的反应机理。
• Synthesis, anti-convulsant activity and molecular docking study of novel thiazole pyridazinone hybrid analogues
  作者：Aness Ahmad Siddiqui、Sangh Partap、Subuhi Khisal、Mohammad Shahar Yar、Ravinesh Mishra

  DOI：10.1016/j.bioorg.2020.103584

  日期：2020.6

  Pyridazinone analogues have been known to be potential candidates for anticonvulsant agents. We have identified several pyridazinone-based anticonvulsant agents. As a continuation to our previous research, a series of hybrid pyridazinone-thiazole connected through amide linkage were designed and synthesized. Among these, compound SP-5F demonstrated significant anticonvulsant activity with median effective

  已知哒嗪酮类似物是抗惊厥药的潜在候选药物。我们已经确定了几种基于哒嗪酮的抗惊厥药。作为我们先前研究的延续，设计并合成了一系列通过酰胺键连接的哒嗪酮-噻唑杂化杂化物。其中，化合物SP-5F具有显着的抗惊厥活性，中位有效剂量为24.38 mg / kg（MES）和88.23 mg / kg（scPTz）。与对照相比，GABA估计结果显示GABA水平显着增加。在GABA受体活性位点的分子对接研究进一步证实了SP-5F的GABA调节作用。
• A Simple Procedure for the Isolation of γ-Oxobenzenebutanoic Acid Derivatives:  Application to the Synthesis of Fenbufen
  作者：Ch. Srinivas、C. M. Haricharan Raju、Palle V. R. Acharyulu

  DOI：10.1021/op034173v

  日期：2004.3.1

  derivatives resulting from Friedel−Crafts acylation products of aromatic hydrocarbons with succinic anhydride is reported. The isolation procedure involves simple quenching of the reaction mixture followed by filtration of the product in good yield and with excellent purity. The generality of the procedure has been demonstrated with representative examples of aromatic hydrocarbon precursors and has also

  报道了一种简单、方便且工业上可行的方法，用于分离芳烃与琥珀酸酐的 Friedel-Crafts 酰化产物产生的 4-氧代丁酸衍生物。分离过程包括对反应混合物进行简单的淬灭，然后以良好的收率和极好的纯度过滤产物。该程序的一般性已通过芳香烃前体的代表性示例得到证明，并且也已应用于苯布芬的分离。反应中使用的氯化铝量也经过优化，以减少流出物的负荷。
• One-Pot Synthesis of 2,5-Disubstituted Furans through In Situ Formation of Allenes and Enolization Cascade
  作者：Yann Bernhard、Joachim Gilbert、Till Bousquet、Audrey Favrelle-Huret、Philippe Zinck、Sylvain Pellegrini、Lydie Pelinski

  DOI：10.1002/ejoc.201901669

  日期：2019.12.31

  Furan synthesis: A one‐pot synthesis of 2,5‐disubstituted furans from γ‐ketoacids is reported. In situ formation of allenoates by action of chloroformate on carboxylic acid following by enolization of ketone affords furan derivatives by cyclization.

  呋喃合成法：据报道由γ-酮酸一锅法合成2,5-二取代的呋喃。通过氯甲酸酯对羧酸的作用在原位形成脲酸酯，然后酮化烯酮，通过环化得到呋喃衍生物。
• Highly enantioselective [3+2] coupling of cyclic enamides with quinone monoimines promoted by a chiral phosphoric acid
  作者：Minmin Zhang、Shuowen Yu、Fangzhi Hu、Yijun Liao、Lihua Liao、Xiaoying Xu、Weicheng Yuan、Xiaomei Zhang

  DOI：10.1039/c6cc01200k

  日期：——

  Enantioselective [3+2] coupling of cyclic enamides with quinone monoimines was realised using a chiral phosphoric acid as a catalyst. This transformation allowed for the synthesis of highly enantioenriched polycyclic 2,3-dihydrobenzofurans...

  使用手性磷酸作为催化剂，实现环酰胺与醌单亚胺的对映选择性[3 + 2]偶联。该转化允许合成高度对映体富集的多环2,3-二氢苯并呋喃。