Cas no 98996-06-6 (5-ethyl-4-methylpyridine-2-carboxylic acid)

5-Ethyl-4-methylpyridine-2-carboxylic acid is a pyridine derivative with a carboxyl functional group at the 2-position, along with ethyl and methyl substituents at the 5- and 4-positions, respectively. This compound is of interest in pharmaceutical and agrochemical research due to its potential as a versatile intermediate in heterocyclic synthesis. Its structural features, including the electron-withdrawing carboxyl group and alkyl substituents, make it suitable for further functionalization or as a building block in the development of bioactive molecules. The compound’s stability and well-defined reactivity profile enhance its utility in synthetic applications, particularly in the preparation of complex nitrogen-containing scaffolds.
5-ethyl-4-methylpyridine-2-carboxylic acid structure
98996-06-6 structure
Product Name:5-ethyl-4-methylpyridine-2-carboxylic acid
CAS No:98996-06-6
MF:C9H11NO2
MW:165.189142465591
CID:802166
PubChem ID:71430765
Update Time:2025-05-26

5-ethyl-4-methylpyridine-2-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 2-Pyridinecarboxylicacid, 5-ethyl-4-methyl-
    • 5-ethyl-4-methylpyridine-2-carboxylic acid
    • Picolinic acid, 5-ethyl-4-methyl- (6CI)
    • SB54563
    • 5-Ethyl-4-methylpicolinicacid
    • 5-Ethyl-4-methylpicolinic acid
    • 98996-06-6
    • DTXSID10849366
    • Inchi: 1S/C9H11NO2/c1-3-7-5-10-8(9(11)12)4-6(7)2/h4-5H,3H2,1-2H3,(H,11,12)
    • InChI Key: RAKWHGBUHFNDGV-UHFFFAOYSA-N
    • SMILES: OC(C1=CC(C)=C(C=N1)CC)=O

Computed Properties

  • Exact Mass: 165.078978594g/mol
  • Monoisotopic Mass: 165.078978594g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 2
  • Complexity: 170
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.9
  • Topological Polar Surface Area: 50.2?2

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Additional information on 5-ethyl-4-methylpyridine-2-carboxylic acid

Introduction to 5-ethyl-4-methylpyridine-2-carboxylic acid (CAS No. 98996-06-6) and Its Emerging Applications in Chemical Biology

5-ethyl-4-methylpyridine-2-carboxylic acid, identified by the chemical abstracts service number 98996-06-6, is a versatile heterocyclic compound that has garnered significant attention in the field of chemical biology due to its unique structural properties and potential biological activities. This compound belongs to the pyridine derivatives family, which is well-documented for its broad spectrum of applications in pharmaceuticals, agrochemicals, and material science. The presence of both ethyl and methyl substituents on the pyridine ring introduces specific steric and electronic effects that make this molecule particularly interesting for synthetic chemists and biologists alike.

The structure of 5-ethyl-4-methylpyridine-2-carboxylic acid features a carboxylic acid functional group at the 2-position of the pyridine ring, flanked by an ethyl group at the 5-position and a methyl group at the 4-position. This arrangement imparts distinct chemical reactivity, enabling various modifications that can tailor its biological properties. The carboxylic acid moiety, in particular, serves as a key site for further functionalization, allowing for the synthesis of more complex derivatives with enhanced pharmacological profiles.

In recent years, there has been a surge in research focused on identifying novel scaffolds for drug development, with pyridine derivatives emerging as a prominent class of compounds. The unique electronic distribution within the 5-ethyl-4-methylpyridine-2-carboxylic acid molecule makes it an attractive candidate for exploring interactions with biological targets such as enzymes and receptors. Preliminary studies have suggested that this compound may exhibit inhibitory activity against certain therapeutic targets, making it a promising lead for further investigation.

One of the most compelling aspects of 5-ethyl-4-methylpyridine-2-carboxylic acid is its potential role in modulating biological pathways relevant to neurological disorders. The pyridine core is structurally similar to several natural products known for their neuroactive properties, such as nicotine and certain alkaloids found in plants. By leveraging this structural similarity, researchers are exploring how modifications to the 5-ethyl-4-methylpyridine-2-carboxylic acid scaffold can enhance its efficacy and selectivity for specific neurological targets. This line of inquiry aligns with the growing demand for more targeted therapies in conditions such as Alzheimer's disease and Parkinson's disease.

The synthesis of 5-ethyl-4-methylpyridine-2-carboxylic acid has also been optimized to ensure scalability and purity, which are critical factors for both academic research and industrial applications. Modern synthetic methodologies have enabled the production of this compound in high yields with minimal byproducts, facilitating its use in large-scale biochemical assays. Additionally, green chemistry principles have been incorporated into its synthesis to reduce environmental impact, reflecting a broader shift toward sustainable practices in chemical manufacturing.

From a computational chemistry perspective, the molecular interactions of 5-ethyl-4-methylpyridine-2-carboxylic acid with biological targets have been extensively modeled using advanced computational techniques. These studies have provided valuable insights into how the compound binds to its intended targets and how structural modifications can improve binding affinity. Such computational approaches are increasingly integral to drug discovery pipelines, as they allow researchers to predict biological activity with greater accuracy before conducting expensive wet-lab experiments.

The pharmaceutical industry has shown particular interest in 5-ethyl-4-methylpyridine-2-carboxylic acid due to its potential as an intermediate in the synthesis of novel drugs. Its structural features make it amenable to further derivatization into more complex molecules with tailored pharmacokinetic properties. For instance, conjugating this compound with other bioactive moieties could lead to the development of hybrid molecules that exhibit synergistic effects when used in combination therapies.

In conclusion, 5-ethyl-4-methylpyridine-2-carboxylic acid (CAS No. 98996-06-6) represents a fascinating example of how structural diversity within pyridine derivatives can be leveraged for therapeutic applications. Its unique chemical properties, combined with emerging research findings, position it as a valuable scaffold for future drug discovery efforts. As our understanding of biological systems continues to evolve, compounds like this are likely to play an increasingly important role in developing innovative treatments for a wide range of diseases.

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