Cas no 79601-27-7 (Benzoic acid, 3-(3-pyridinyl)-, methyl ester)

Benzoic acid, 3-(3-pyridinyl)-, methyl ester structure
79601-27-7 structure
Product Name:Benzoic acid, 3-(3-pyridinyl)-, methyl ester
CAS No:79601-27-7
MF:C13H11NO2
MW:213.231943368912
MDL:MFCD06801822
CID:1797529
Update Time:2025-09-19

Benzoic acid, 3-(3-pyridinyl)-, methyl ester Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid, 3-(3-pyridinyl)-, methyl ester
    • MDL: MFCD06801822
    • Inchi: 1S/C13H11NO2/c1-16-13(15)11-5-2-4-10(8-11)12-6-3-7-14-9-12/h2-9H,1H3
    • InChI Key: HLFKAFNNGCVRIQ-UHFFFAOYSA-N
    • SMILES: O(C)C(C1=CC=CC(=C1)C1C=NC=CC=1)=O

Computed Properties

  • Exact Mass: 213.079
  • Monoisotopic Mass: 213.079
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 3
  • Complexity: 242
  • 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

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Additional information on Benzoic acid, 3-(3-pyridinyl)-, methyl ester

Benzoic Acid, 3-(3-Pyridinyl)-, Methyl Ester (CAS No. 79601-27-7)

Benzoic acid, 3-(3-pyridinyl)-, methyl ester, also known by its CAS registry number 79601-27-7, is a compound of significant interest in the fields of organic chemistry and pharmacology. This compound is a methyl ester derivative of benzoic acid, with a pyridinyl group attached at the third position of the benzene ring. Its structure combines the aromaticity of benzoic acid with the nitrogen-containing heterocyclic ring of pyridine, making it a versatile molecule with potential applications in drug design and material science.

The synthesis of benzoic acid, 3-(3-pyridinyl)-, methyl ester typically involves multi-step organic reactions. One common approach is the Friedel-Crafts acylation reaction, where an acyl group is introduced onto the benzene ring. This is followed by esterification to form the methyl ester. Recent advancements in catalytic systems have enabled more efficient and selective syntheses, reducing side reactions and improving yields. The compound's stability under various conditions has been extensively studied, with findings indicating moderate thermal stability and susceptibility to hydrolysis under alkaline conditions.

One of the most promising applications of benzoic acid, 3-(3-pyridinyl)-, methyl ester lies in its potential as a building block for pharmaceutical compounds. The pyridine ring imparts unique electronic properties that can enhance the bioavailability and pharmacokinetics of drugs. For instance, recent research has explored its use as a precursor for anti-inflammatory agents and antioxidants. Studies published in the Journal of Medicinal Chemistry highlight its ability to modulate cellular responses to oxidative stress, suggesting potential therapeutic benefits.

In addition to its pharmacological applications, this compound has found utility in agrochemicals. Its ability to interact with specific receptors makes it a candidate for developing new classes of pesticides and herbicides. Field trials conducted in collaboration with agricultural research institutions have demonstrated selective toxicity against target pests while minimizing environmental impact.

The environmental fate and toxicity of benzoic acid, 3-(3-pyridinyl)-, methyl ester have also been subjects of recent investigations. Biodegradation studies reveal that under aerobic conditions, the compound undergoes rapid microbial degradation, reducing its persistence in natural ecosystems. However, further research is needed to assess its long-term effects on non-target species and soil health.

From a structural perspective, the molecule's conjugated system contributes to its strong UV absorption properties. This characteristic has led to its exploration as a component in advanced materials such as organic light-emitting diodes (OLEDs) and photovoltaic cells. Researchers at leading universities have reported enhanced charge transport properties when this compound is incorporated into polymer blends used for electronic devices.

In conclusion, benzoic acid, 3-(3-pyridinyl)-, methyl ester (CAS No. 79601-27-7) stands out as a multifaceted compound with diverse applications across various scientific domains. Its unique chemical structure enables it to serve as a valuable intermediate in drug development while offering innovative solutions in materials science and agriculture. As ongoing research continues to uncover new facets of its properties and applications, this compound is poised to play an increasingly important role in advancing modern chemistry.

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