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3-Benzoylpropionic Acid, also known as a 4-oxo monocarboxylic acid, is a carboxylate compound characterized by its white to cream crystalline powder appearance. It is derived from butyric acid with oxo and phenyl substituents at position 4, which contribute to its unique chemical properties and potential applications.

2051-95-8

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2051-95-8 Usage

Uses

Used in Pharmaceutical Industry:
3-Benzoylpropionic Acid is used as an intermediate in the synthesis of various pharmaceutical compounds due to its unique chemical structure and reactivity. Its ability to form carboxylate compounds makes it a valuable building block in the development of new drugs.
Used in Agricultural Industry:
3-Benzoylpropionic Acid is used as a fungicide to protect crops from fungal infections. Its carboxylate nature allows it to interfere with essential fungal processes, thereby inhibiting their growth and spread.
Used in Biotechnology Industry:
3-Benzoylpropionic Acid is used as a reagent in the synthesis of oligonucleotides, which are short DNA or RNA molecules with various applications in research, diagnostics, and therapeutics. Its chemical properties make it suitable for use in the development of these essential biological molecules.

Synthesis Reference(s)

Journal of Medicinal Chemistry, 9, p. 52, 1966 DOI: 10.1021/jm00319a013Journal of the American Chemical Society, 69, p. 11, 1947 DOI: 10.1021/ja01193a003Tetrahedron Letters, 5, p. 2777, 1964

Check Digit Verification of cas no

The CAS Registry Mumber 2051-95-8 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 2,0,5 and 1 respectively; the second part has 2 digits, 9 and 5 respectively.
Calculate Digit Verification of CAS Registry Number 2051-95:
(6*2)+(5*0)+(4*5)+(3*1)+(2*9)+(1*5)=58
58 % 10 = 8
So 2051-95-8 is a valid CAS Registry Number.
InChI:InChI=1/C10H10O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)/p-1

2051-95-8 Well-known Company Product Price

  • Brand
  • (Code)Product description
  • CAS number
  • Packaging
  • Price
  • Detail
  • Alfa Aesar

  • (A16636)  3-Benzoylpropionic acid, 98+%   

  • 2051-95-8

  • 25g

  • 398.0CNY

  • Detail
  • Alfa Aesar

  • (A16636)  3-Benzoylpropionic acid, 98+%   

  • 2051-95-8

  • 100g

  • 1237.0CNY

  • Detail
  • USP

  • (1614523)  PhenylbutyrateRelatedCompoundA  United States Pharmacopeia (USP) Reference Standard

  • 2051-95-8

  • 1614523-25MG

  • 14,500.98CNY

  • Detail

2051-95-8Relevant academic research and scientific papers

Novel pyrrol-2(3H)-ones and pyridazin-3(2H)-ones carrying quinoline scaffold as anti-proliferative tubulin polymerization inhibitors

Abdelbaset, Mahmoud S.,Abuo-Rahma, Gamal El-Din A.,Abdelrahman, Mostafa H.,Ramadan, Mohamed,Youssif, Bahaa G.M.,Bukhari, Syed Nasir Abbas,Mohamed, Mamdouh F.A.,Abdel-Aziz, Mohamed

, p. 151 - 163 (2018)

A novel quinolinyl pyrrolone and quinolinyl pyridazinone derivatives has been synthesized and characterized using different spectroscopic and elemental analysis techniques. Most of the target compounds displayed promising antiproliferative activity; In general, the pyrrolone derivatives 4a-f exhibited higher antiproliferative activity than their corresponding pyridazinone. The pyrrolone 4f showed outstanding antiproliferative activity with moderate selectivity against CNS and renal cancer with selectivity ratio of 3.49 and 3.56, respectively. Compound 4e and 5d experienced tubulin polymerization inhibitory activity comparable to that of vincristine while 4c, 4e and 4d showed good BRAF kinase inhibition compared to Erlotinib. Docking of compound 4e into colchicine binding site and biological assay results revealed that these compounds act mainly through tubulin polymerization inhibitory mechanism and can exhibit pre G1 apoptosis and cell cycle arrest at G2/M phase.

Design and synthesis of butenolide-based amide derivatives as anti-inflammatory agents

Ali, Yakub,Alam, Mohammad Sarwar,Hamid, Hinna,Husain, Asif,Dhulap, Abhijeet,Bano, Sameena,Kharbanda, Chetna,Nazreen, Syed,Haider, Saqlain

, p. 3775 - 3784 (2015)

Butenolide-based eighteen new amide derivatives (1-18) have been synthesized and evaluated for anti-inflammatory activity. The compounds 9, 17 and 4 exhibited significant in vivo inhibition of 84.69, 76.52 and 76.22 % inflammation, respectively, after 5 h without causing any damage to stomach and liver in comparison with the standard drug indomethacin which showed 79.04 % inhibition. The compounds showing potent anti-inflammatory activity were further evaluated for ex vivo TNF-α suppression. Compounds 9, 17 and 4 significantly suppressed TNF-α concentration to 74.83, 71.74 and 67.11 % as compared to indomethacin which exhibited a suppression of 69.01 %. Compounds 9 and 17 were also found to suppress the expression of COX-2 and NF-κB in the paw tissue. Moreover, compound 9 showed significant analgesic activity (57.03 %) which was comparable to indomethacin (61.03 %).

Insight into the mechanism and stereochemistry of the transformations of alkyltitanium Ate-Complexes. An enhanced enantioselectivity in the cyclopropanation of the carboxylic esters with titanacyclopropane reagents

Kulinkovich, Oleg G.,Kananovich, Dzmitry G.,Lopp, Margus,Snieckus, Victor

, p. 3615 - 3626 (2014)

The dependence of the stereoselectivity of the cyclopropanation reaction of g,g-diphenyl-g-butyrolactone and carboxylic esters with alkylmagnesium bromides in the presence of titanium(IV) TADDOLates on the structure of the reactants has been examined in d

A simple procedure for the isolation of γ-oxobenzenebutanoic acid derivatives: Application to the synthesis of fenbufen

Srinivas,Haricharan Raju,Acharyulu, Palle V. R.

, p. 291 - 292 (2004)

A simple, convenient, and industrially viable process for the isolation of 4-oxobutanoic acid 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 been applied to the isolation of fenbufen. The quantity of aluminum chloride used in the reaction has also been optimized to reduce the load on effluent.

Design, synthesis, and bioactive screen in vitro of cyclohexyl (E)-4-(Hydroxyimino)-4-phenylbutanoates and their ethers for anti-Hepatitis B Virus agents

Cui, Xinhua,Zhou, Min,Tan, Jie,Wei, Zhuocai,Wei, Wanxing,Luo, Peng,Lin, Cuiwu

, (2019)

A series of oxime Cyclohexyl (E)-4-(hydroxyimino)-4-phenylbutanoates and their ethers were designed, synthesized, and evaluated for anti-hepatitis B virus (HBV) activities with HepG 2.2.15 cell line in vitro. Most of these compounds possessed anti-HBV activities, and among them, compound 4B-2 showed significant inhibiting effects on the secretion of HBsAg (IC50 = 63.85 ± 6.26 μM, SI = 13.41) and HBeAg (IC50 = 49.39 ± 4.17 μM, SI = 17.34) comparing to lamivudine (3TC) in HBsAg (IC50 = 234.2 ± 17.17 μM, SI = 2.2) and HBeAg (IC50 = 249.9 ± 21.51 μM, SI = 2.07). Docking study of these compounds binding to a protein residue (PDB ID: 3OX8) from HLA-A2 that with the immunodominant HBcAg18-27 epitope (HLA-A2.1- restricted CTL epitope) active site was carried out by using molecular operation environment (MOE) software. Docking results showed that behaviors of these compounds binding to the active site in HLA-A protein residue partly coincided with their behaviors in vitro anti-HBV active screening.

Kinetic and thermodynamic study for the oxidation of 4-oxo-4-phenyl butanoic acid by tripropylammonium fluorochromate in aqueous acetic acid medium

Yogananth,Mansoor, S. Sheik

, p. 17 - 23 (2015)

Tripropylammonium fluorochromate (TriPAFC) in acetic acid-water medium oxidizes 4-oxo-4-phenyl butanoic acid (4-Oxo acid) in the presence of perchloric acid. The reaction is first order each in [TriPAFC], [4-Oxo acid] and [H+]. From the observed kinetic results a suitable mechanism has been proposed.

In silico designing, in vitro and in vivo evaluation of potential PPAR-γ agonists derived from aryl propionic acid scaffold

Kharbanda, Chetna,Alam, Mohammad Sarwar,Hamid, Hinna,Ali, Yakub,Nazreen, Syed,Dhulap, Abhijeet,Alam, Perwez,Pasha

, (2020/11/27)

Attributed to several side effects, especially on hepatic tissues and body weight, there is always an urge of innovation and upgrading in already existing medication being used in maintaining diabetic condition. Therefore, in the present work, forty-eight molecules derived from arylpropionic acid scaffold were synthesized and their evaluation against diabetes was carried out. The synthesis of these molecules attributed to excellent dock score displayed by all the structures performed against PPAR-γ receptor site. Subsequently, all the derivatives were primarily deduced for their antidiabetic potential by OGTT. The compounds that showed significant antidiabetic activity in OGT Test and also exhibited high dock scores were assessed further by in vitro PPAR transactivation assay to assure analogy between in vivo and in vitro studies. The antidiabetic activity of these active compounds was then evaluated on STZ induced diabetic model in vivo. The most active compounds were scrutinized for its effect on PPAR-γ gene expression and hepatotoxic effect. Finally, it was recapitulated that these derivatives can provide a new prospect towards the development of antidiabetic agents with fewer side effects.

Design, synthesis, and biological evaluation of new series of pyrrol-2(3H)-one and pyridazin-3(2H)-one derivatives as tubulin polymerization inhibitors

Abdelbaset, Mahmoud S.,Abdelrahman, Mostafa H.,Bukhari, Syed Nasir Abbas,Gouda, Ahmed M.,Youssif, Bahaa G.M.,Abdel-Aziz, Mohamed,Abuo-Rahma, Gamal El-Din A.

, (2020/12/21)

A potential microtubule destabilizing series of new thirty-five Pyrrol-2-one, Pyridazin-3(2H)-one and Pyridazin-3(2H)-one/oxime derivatives has been synthesized and tested for their antiproliferative activity against a panel of 60 human cancer cell lines. Compounds IVc, IVg and IVf showed a broad spectrum of growth inhibitory activity against cancer cell lines representing renal, cancer of lung, colon, central nervous system, ovary, and kidney. Among them, compound IVg was found to have broad spectrum anti-tumor activity against the tested nine tumor subpanels with selectivity ratios ranging between 0.21 and 3.77 at the GI50 level. In vitro assaying revealed tubulin polymerization inhibition by all active compounds IVc, IVg and IVf. The results of the docking study revealed nice fitting of compounds IVc, IVf, and IVg into CA-4 binding site in tubulin. The three compounds exhibited high binding affinities (ΔGb = ?12.49 to ?12.99 kcal/mol) toward tubulin compared to CA-4 (?8.87 kcal/mol). Investigation of the binding modes of the three compounds IVc, IVf, and IVg revealed that they interacted mainly hydrophobically with tubulin and similar binding orientations to that of CA-4. These observations suggest that tubulin is a possible target for these compounds.

Brine Shrimp (Artemia salina) Lethality Bioassay of Some 2-(Alkyl/Aryl)-6-Phenyl-4,5-Dihydropyridazin-3(2H)-one Derivatives

Acharya, Mrityunjoy,Asif, Mohammad,Imran, Mohd,Kamal, Mehnaz

, p. 57 - 61 (2021/08/12)

A series of pyridazinone derivatives, 2-(alkyl/aryl)-6-phenyl-4,5-dihydropyridazin-3(2H)-ones (3a-h), was synthesized from 6-phenyl-4,5-dihydropyridazin-3(2H)-one (2). Compound 2 was synthesized from benzoylpropionic acid (1). The synthesized compounds were characterized on the basis of their spectral (infrared, proton nuclear magnetic resonance, carbon-13 nuclear magnetic resonance, and mass spectra) and elemental analytical data. The compounds 2 and 3a-h and potassium dichromate (as reference drug) were tested at the dose level of 10, 20, and 30 μg/mL. Compounds 3d and 3b exhibited potent brine shrimp lethality with LC50values of 4.023 μg and 4.20 μg. Other compounds 3g, 3f, 3c, 3h, 2, 3a, and 3e also showed significant cytotoxic activity with LC50values of 13.91, 12.58, 11.91, 11.76, 10.58, 9.76, and 7.46 μg, respectively. The present study supports that brine shrimp bioassay is a simple, reliable, and suitable method for estimation of bioactivity of synthesized compounds and provides support for their use in medicine.

Visible Light-Driven, Copper-Catalyzed Aerobic Oxidative Cleavage of Cycloalkanones

Xin, Hong,Duan, Xin-Hua,Yang, Mingyu,Zhang, Yiwen,Guo, Li-Na

, p. 8263 - 8273 (2021/06/30)

A visible light-driven, copper-catalyzed aerobic oxidative cleavage of cycloalkanones has been presented. A variety of cycloalkanones with varying ring sizes and various α-substituents reacted well to give the distal keto acids or dicarboxylic acids with moderate to good yields.

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