苯基丁酸钠 | 2686-71-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 苯基丁酸钠
• 英文名称: Na-Salz der 2-Phenylbuttersaeure
• 英文别名: sodium phenyl butyrate；phenylbutyrate sodium；Sodium 2-phenylbutyrate；sodium;2-phenylbutanoate
• CAS: 2686-71-7
• 化学式: C₁₀H₁₁O₂*Na
• 分子量: 186.186
• InChiKey: RHLFTMGPBSLHRS-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -2.07
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  40.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  苯基丁酸钠 反应 24.0h， 生成 2-苯基丁酸
  参考文献：
  名称：

  可观察到的酸酐烯醇：声称的文献系统、计算和预测

  摘要：

  检查了描述羧酸酐和混合羧酸-硫酸酐的烯醇观察的文献。在苯基丁酸酐体系中，所谓的烯醇显示为乙基苯基乙烯酮，单烯醇 EtC(Ph)=C(OH)OC(=O)CH(Ph)Et (5) 和二烯醇 (6) 不应该被观察到根据计算。计算还表明，要求保护的烯醇 H2C=C(O​​H)OSO2Y、Y=SO、Ac (15) 和 2H-吡喃-2,6(3H)-二酮 (7) 的烯醇太不稳定而无法观察到。β,β-二苯甲基乙酸甲酸 (35a) 或三氟乙酸 (35b) 酸酐的庞大烯醇经计算在 pKEnol=7.7 (6.2) 时不稳定。检查了具有 3-酰基或 3-芳酰基-2H-吡喃-2,6(3H)-二酮骨架的化合物是烯醇的建议。在固态下，所有已知的结构都表明烯醇化发生在 C(5)=O 上。然而，B3LYP/6-31G** 计算表明，对于完全烯醇的 3-乙酰基-4-甲基-2H-吡喃-2,6(3H)-二酮 (10, R1=Me

  DOI：

  10.1002/1522-2675(20010613)84:6<1405::aid-hlca1405>3.0.co;2-g
• 作为产物：
  描述：

  2-苯基丁酸 在 碳酸氢钠 作用下， 以 甲醇 、 水 为溶剂， 反应 0.5h， 生成 苯基丁酸钠
  参考文献：
  名称：

  Homo- and heteroleptic Zinc(II) carboxylates: Synthesis, structural characterization, and assessment of their biological significance in in vitro models

  摘要：

  A series of five new zinc(II) complexes of 2-phenylbutyric acid comprising of one homoleptic (1) and four heteroleptic (2-5) complexes were synthesized under open beaker conditions. The behavior of the complexes in the solid and solution state was explored through FT-IR and NMR (H-1 and C-13) spectroscopy, respectively. Crystallographic data have revealed that complexes 2 and 3 crystallized in monoclinic and triclinic crystal system, respectively, with a distorted octahedral geometry, whereas complex 4 crystallized in monoclinic crystal system with a pentagonal geometry around the zinc(II) atom. All the complexes have been screened for enzyme (alkaline phosphatase) inhibition, in vitro hemolysis and antileishmanial activity, DNA and cetyl-trimethylammonium bromide (CTAB) interaction. The increase in the concentration of complexes 1, 2, 4 and 5 remarkably decreases the activity of enzyme alkaline phosphatase, whereas complex 3 was found inactive. The behavior of the complexes as a potent drug is clear from the results of hemolysis and antileishmanial activity against promastigote. The UV-Vis spectroscopic data of complexes-DNA interactions suggested a surface binding mode whereas the interaction of CTAB with complexes, studied through conductometry, confirmed strong in-teracting ability of complexes with CTAB.

  DOI：

  10.1016/j.ica.2020.119849

文献信息

• NOVEL IMMUNOMODULATOR AND ANTI-INFLAMMATORY COMPOUNDS
  申请人：MUTHUPPALANIAPPAN Meyyappan

  公开号：US20110275603A1

  公开（公告）日：2011-11-10

  The present invention provides dihydroorotate dehydrogenase inhibitors, methods of preparing them, pharmaceutical compositions containing them and methods of treatment, prevention and/or amelioration of diseases or disorders wherein the inhibition of Dihydroorotate dehydrogenase is known to show beneficial effect.

  本发明提供了脱氢鸟苷酸脱氢酶抑制剂，其制备方法，含有它们的药物组合物以及治疗、预防和/或改善疾病或障碍的方法，其中已知抑制脱氢鸟苷酸脱氢酶具有益处效果。
• THERAPEUTICALLY ACTIVE COMPOUNDS AND THEIR METHODS OF USE
  申请人：Lemieux Rene M.

  公开号：US20150031627A1

  公开（公告）日：2015-01-29

  Provided are methods of treating a cancer characterized by the presence of a mutant allele of IDH1/2 comprising administering to a subject in need thereof a compound described here.

  提供的方法是治疗一种由IDH1/2突变等位基因特征性存在的癌症，包括向需要此治疗的患者施用此处描述的化合物。
• ENGINEERED CELLS AND AGENT COMPOSITIONS FOR THERAPEUTIC AGENT DELIVERY AND TREATMENTS USING SAME
  申请人：UNIVERSITY OF WASHINGTON

  公开号：US20200276318A1

  公开（公告）日：2020-09-03

  Provided herein are engineered cells and methods for engineering cells to deliver a therapeutic agent, e.g., a small molecule, peptide or other drug, to a cell or tissue to be treated.

  本文提供了经过工程改造的细胞以及用于工程改造细胞以传递治疗剂的方法，例如小分子、肽或其他药物，以传递到待治疗的细胞或组织。
• [EN] HISTONE DEACETYLASE INHIBITORS<br/>[FR] INHIBITEURS D'HISTONE DESACETYLASE
  申请人：QUEEN MARY & WESTFIELD COLLEGE

  公开号：WO2004046094A1

  公开（公告）日：2004-06-03

  The present invention provides histone deacetylase inhibitors of general formula (I), process for the preparation of such compounds and uses of the compounds in medicine.

  本发明提供了一般式(I)的组蛋白去乙酰化酶抑制剂，以及制备这类化合物的方法和这些化合物在医学上的用途。
• [EN] NOVEL IMMUNOMODULATOR AND ANTI INFLAMMATORY COMPOUNDS<br/>[FR] NOUVEAUX COMPOSÉS IMMUNOMODULATEURS ET ANTI-INFLAMMATOIRES
  申请人：INCOZEN THERAPEUTICS PVT LTD

  公开号：WO2011138665A1

  公开（公告）日：2011-11-10

  The present invention provides dihydroorotate dehydrogenase inhibitors of formula (I), methods of preparing them, pharmaceutical compositions containing them and methods of treatment, prevention and/or amelioration of diseases or disorders wherein the inhibition of Dihydroorotate dehydrogenase is known to show beneficial effect.

  本发明提供了式(I)的脱氢二氢乳酸脱氢酶抑制剂，其制备方法，含有它们的药物组合物以及治疗、预防和/或改善已知抑制二氢乳酸脱氢酶显示有益效果的疾病或疾病的方法。