Cas no 196301-95-8 (Methyl4-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoate)

Methyl 4-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoate is a heterocyclic ester compound featuring a 1,2,4-oxadiazole core substituted with an ethyl group at the 5-position and a benzoate moiety at the 3-position. This structure imparts stability and reactivity, making it a valuable intermediate in pharmaceutical and agrochemical synthesis. The oxadiazole ring enhances metabolic resistance, while the ester group allows for further functionalization. Its well-defined molecular architecture ensures consistent performance in coupling reactions and derivatization processes. The compound is particularly useful in the development of bioactive molecules due to its balanced lipophilicity and electronic properties. Suitable for research applications, it offers reliable purity and structural versatility.
Methyl4-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoate structure
196301-95-8 structure
Product Name:Methyl4-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoate
CAS No:196301-95-8
MF:C12H12N2O3
MW:232.235282897949
MDL:MFCD12198873
CID:850724
Update Time:2025-06-29

Methyl4-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoate Chemical and Physical Properties

Names and Identifiers

    • Methyl 4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoate
    • 4-(5-ethyl-1,2,4-oxadiazol-3-yl)Benzoic acid methyl ester
    • Benzoic acid, 4-(5-ethyl-1,2,4-oxadiazol-3-yl)-, methyl ester
    • Methyl4-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoate
    • 7051AJ
    • SY005718
    • 4-(5-Ethyl-1,2,4-oxadiazole-3-yl)benzoic acid methyl ester
    • MDL: MFCD12198873
    • Inchi: 1S/C12H12N2O3/c1-3-10-13-11(14-17-10)8-4-6-9(7-5-8)12(15)16-2/h4-7H,3H2,1-2H3
    • InChI Key: QOGXGTZPJKLMBR-UHFFFAOYSA-N
    • SMILES: O1C(CC)=NC(C2C=CC(C(=O)OC)=CC=2)=N1

Computed Properties

  • Exact Mass: 232.08500
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 4
  • Complexity: 265
  • Topological Polar Surface Area: 65.2

Experimental Properties

  • PSA: 65.22000
  • LogP: 2.08560

Methyl4-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoate Customs Data

  • HS CODE:2934999090
  • Customs Data:

    China Customs Code:

    2934999090

    Overview:

    2934999090. Other heterocyclic compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Methyl4-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoate Pricemore >>

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Additional information on Methyl4-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoate

Professional Introduction to Methyl 4-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoate (CAS No. 196301-95-8)

Methyl 4-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoate, with the CAS number 196301-95-8, is a specialized organic compound that has garnered significant attention in the field of pharmaceutical chemistry and bioorganic synthesis. This compound belongs to the class of benzophenone derivatives and incorporates an oxadiazole moiety, which is known for its diverse biological activities and potential therapeutic applications. The structural features of this molecule make it a valuable intermediate in the development of novel pharmaceutical agents.

The chemical structure of Methyl 4-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoate consists of a benzoate ester linked to a 5-Ethyl-1,2,4-oxadiazole ring. The presence of the oxadiazole ring enhances the compound's pharmacological profile, making it a promising candidate for further investigation in drug discovery. The benzoate moiety contributes to the molecule's solubility and stability, which are critical factors in pharmaceutical formulations.

In recent years, there has been a growing interest in oxadiazole-containing compounds due to their broad spectrum of biological activities. These activities include anti-inflammatory, antimicrobial, antiviral, and anticancer properties. The oxadiazole ring is known to interact with various biological targets, making it an attractive scaffold for medicinal chemists. Methyl 4-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoate represents a novel derivative that could potentially exhibit these beneficial effects while minimizing unwanted side reactions.

One of the most compelling aspects of Methyl 4-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoate is its versatility as a synthetic intermediate. The benzoate ester can be readily modified through various chemical reactions, allowing for the creation of a wide range of derivatives with tailored biological properties. This flexibility makes it an invaluable tool in the arsenal of synthetic chemists working on drug development. Additionally, the ethyl group attached to the oxadiazole ring may influence the compound's electronic properties and binding affinity to biological targets.

Recent studies have highlighted the importance of benzophenone derivatives in medicinal chemistry. These compounds have shown promise in treating various diseases due to their ability to modulate multiple biological pathways. Methyl 4-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoate fits well within this category, offering a unique combination of structural features that could lead to the development of new therapeutic agents. The benzoate moiety provides a scaffold for further functionalization, while the oxadiazole ring contributes to the compound's pharmacological activity.

The synthesis of Methyl 4-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoate involves multi-step organic reactions that require precise control over reaction conditions. The process typically begins with the preparation of the oxadiazole precursor followed by its coupling with methyl benzoate. Advanced synthetic techniques such as palladium-catalyzed cross-coupling reactions have been employed to achieve high yields and purity. These methods ensure that the final product meets the stringent requirements for pharmaceutical applications.

In terms of pharmacological activity, Methyl 4-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoate has shown potential in preclinical studies as an inhibitor of certain enzymes involved in inflammatory pathways. The oxadiazole ring interacts with these enzymes by binding to specific amino acid residues, thereby modulating their activity. This mechanism suggests that the compound could be effective in treating inflammatory diseases such as rheumatoid arthritis and inflammatory bowel disease. Further research is needed to fully elucidate its mechanism of action and therapeutic potential.

The compound's stability under various conditions is another critical factor that contributes to its suitability for pharmaceutical use. Studies have demonstrated that Methyl 4-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoate remains stable under standard storage conditions and retains its integrity during formulation processes. This stability ensures that the compound can be reliably used in drug development without degradation or loss of efficacy.

From a regulatory perspective, Methyl 4-(5-Ethyl-1,2,4-o<0x0a>xdiazol<0x0a>-3-y]benz<0x0a>oate is subject to rigorous testing and evaluation before it can be approved for clinical use. Regulatory agencies require comprehensive data on its safety and efficacy through preclinical studies and clinical trials. These studies are designed to assess its pharmacokinetic properties, potential side effects, and optimal dosage regimen. The results from these studies will provide valuable insights into its therapeutic potential and help determine whether it should proceed to human testing.

The future prospects for Methyl 4-(5-Ethyl<0x0a>1,<0x0a>2,<0x0a>4-o<0x0a>xadi<0x0a>zol<0x0a>-3-y]benz<0x0a>oate are promising given its unique structural features and potential biological activities. Further research is warranted to explore its applications in various therapeutic areas such as oncology<0x0a>, neurodegenerative diseases<0x0a>, and infectious diseases<0x0a>. Collaborative efforts between synthetic chemists<0x0a>, pharmacologists<0x0a>, and clinicians will be essential in translating this compound from bench research to clinical practice.

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