Cas no 108011-98-9 (4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid)

4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid structure
108011-98-9 structure
Product Name:4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid
CAS No:108011-98-9
MF:C15H12O3
MW:240.253984451294
CID:207779
PubChem ID:6443879
Update Time:2025-07-23

4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid Chemical and Physical Properties

Names and Identifiers

    • 2-Butenoic acid,4-(6-methyl-2-naphthalenyl)-4-oxo-
    • (E)-4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid
    • 4-(6-methylnapthalen-2-yl)-4-oxobut-2-enoc acid
    • (2E)-4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid
    • 2-Butenoic acid, 4-(6-Methyl-2-naphthalenyl)-4-oxo-
    • 4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid
    • 108011-98-9
    • EN300-26967473
    • 4-(6-Methylnaphthalen-2-yl)-4-oxo-2-butenoic acid
    • SCHEMBL571347
    • Inchi: 1S/C15H12O3/c1-10-2-3-12-9-13(5-4-11(12)8-10)14(16)6-7-15(17)18/h2-9H,1H3,(H,17,18)/b7-6+
    • InChI Key: HEMRODJABLVZTQ-VOTSOKGWSA-N
    • SMILES: O=C(/C=C/C(=O)O)C1C=CC2=CC(C)=CC=C2C=1

Computed Properties

  • Exact Mass: 240.07866
  • Monoisotopic Mass: 240.078644241g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 18
  • Rotatable Bond Count: 3
  • Complexity: 359
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3
  • Topological Polar Surface Area: 54.4?2

Experimental Properties

  • PSA: 54.37

4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid Pricemore >>

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Additional information on 4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid

Professional Introduction to 4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic Acid (CAS No. 108011-98-9)

4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid, with the CAS number 108011-98-9, is a significant compound in the field of chemical and pharmaceutical research. This molecule has garnered attention due to its unique structural properties and potential applications in various biochemical pathways. The presence of a naphthalene moiety and an α,β-unsaturated carbonyl group makes it a versatile intermediate in synthetic chemistry and a candidate for further derivatization to explore its pharmacological effects.

The compound's structure, featuring a 4-oxobut-2-enone backbone linked to a substituted naphthalene ring, suggests potential roles in modulating biological processes. Recent studies have highlighted the importance of such heterocyclic compounds in drug discovery, particularly those incorporating aromatic systems like naphthalene. These systems often exhibit enhanced stability and bioavailability, making them attractive for medicinal chemistry applications.

In the context of contemporary research, 4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid has been investigated for its potential as a precursor in the synthesis of more complex molecules. The α,β-unsaturated carbonyl functionality is particularly noteworthy, as it can undergo various reactions such as Michael additions, condensations, and cyclizations, which are pivotal in constructing intricate molecular frameworks. These reactions are often employed in the development of novel therapeutic agents targeting specific disease pathways.

The naphthalene ring itself contributes to the compound's pharmacophoric properties by providing a rigid aromatic core that can interact with biological targets. In particular, derivatives of naphthalene have been extensively studied for their antimicrobial, anti-inflammatory, and anticancer properties. The methylation at the 6-position of the naphthalene ring further influences the electronic distribution and reactivity of the molecule, potentially enhancing its binding affinity to biological receptors.

Recent advancements in computational chemistry have enabled more precise predictions of the biological activity of such compounds. Molecular modeling studies on 4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid have suggested that it may interact with enzymes and receptors involved in metabolic disorders. This aligns with ongoing research efforts to identify new scaffolds for drugs targeting metabolic syndromes, which are increasingly prevalent in global health contexts.

The synthesis of 4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid involves multi-step organic transformations that highlight its synthetic utility. Key steps typically include Friedel-Crafts acylation followed by oxidation and functional group interconversions. These synthetic routes not only showcase the compound's versatility but also provide valuable insights into developing related molecules with tailored properties.

In conclusion, 4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid (CAS No. 108011-98-9) represents a promising candidate for further exploration in pharmaceutical research. Its unique structural features and potential biological activities make it an intriguing subject for both academic study and industrial development. As research continues to uncover new applications for this compound, it is likely to play an increasingly important role in the discovery and design of novel therapeutic agents.

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