Cas no 39065-51-5 (4-Phenylnicotinonitrile)

4-Phenylnicotinonitrile structure
4-Phenylnicotinonitrile structure
Product Name:4-Phenylnicotinonitrile
CAS No:39065-51-5
MF:C12H8N2
MW:180.205322265625
CID:1035267
PubChem ID:5325285
Update Time:2025-11-02

4-Phenylnicotinonitrile Chemical and Physical Properties

Names and Identifiers

    • 4-Phenylnicotinonitrile
    • 4-phenylpyridine-3-carbonitrile
    • 3-Cyano-4-phenyl-pyridin
    • 3-cyano-4-phenylpyridine
    • 3-Pyridinecarbonitrile,4-phenyl
    • InChI=1/C12H8N2/c13-8-11-9-14-7-6-12(11)10-4-2-1-3-5-10/h1-7,9
    • 39065-51-5
    • ACKSTMUOXBUQHJ-UHFFFAOYSA-N
    • J-515949
    • A873723
    • 4phenyl-3-cyanopyndine
    • DTXSID40416000
    • DB-069756
    • SB54766
    • SCHEMBL1146097
    • MDL: MFCD13190614
    • Inchi: 1S/C12H8N2/c13-8-11-9-14-7-6-12(11)10-4-2-1-3-5-10/h1-7,9H
    • InChI Key: ACKSTMUOXBUQHJ-UHFFFAOYSA-N
    • SMILES: N1C=CC(=C(C#N)C=1)C1C=CC=CC=1

Computed Properties

  • Exact Mass: 180.06900
  • Monoisotopic Mass: 180.068748264g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 1
  • Complexity: 222
  • 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: 2.2
  • Topological Polar Surface Area: 36.7?2

Experimental Properties

  • PSA: 36.68000
  • LogP: 2.62028

4-Phenylnicotinonitrile Customs Data

  • HS CODE:2933399090
  • Customs Data:

    China Customs Code:

    2933399090

    Overview:

    2933399090. Other compounds with non fused pyridine rings in structure. 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, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

    Summary:

    2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

4-Phenylnicotinonitrile Pricemore >>

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Additional information on 4-Phenylnicotinonitrile

Comprehensive Overview of 4-Phenylnicotinonitrile (CAS No. 39065-51-5): Properties, Applications, and Industry Insights

4-Phenylnicotinonitrile (CAS No. 39065-51-5) is a specialized organic compound that has garnered significant attention in pharmaceutical and agrochemical research due to its unique structural features. This nitrile-substituted pyridine derivative, characterized by a phenyl group at the 4-position, serves as a versatile building block in synthetic chemistry. Its molecular formula, C12H8N2, and molecular weight of 180.21 g/mol make it an intermediate of interest for heterocyclic compound synthesis and drug discovery applications.

Recent studies highlight the growing demand for 4-Phenylnicotinonitrile derivatives in developing kinase inhibitors and antimicrobial agents. Researchers are particularly focused on its role in structure-activity relationship (SAR) studies, where modifications to the phenyl or nitrile groups yield compounds with enhanced bioactivity. The compound's thermal stability (decomposition point: ~250°C) and moderate solubility in polar organic solvents like DMSO and ethanol further enhance its utility in laboratory settings.

From an industrial perspective, 39065-51-5 aligns with current trends in green chemistry and atom-efficient synthesis. Manufacturers are optimizing production methods to reduce hazardous byproducts, responding to the pharmaceutical industry's emphasis on sustainable intermediates. Analytical techniques such as HPLC (purity >98%) and GC-MS are routinely employed for quality control, ensuring batch-to-batch consistency for research applications.

The compound's mechanism of action often involves hydrogen bond interactions with biological targets, making it valuable for designing allosteric modulators. Computational chemistry studies utilizing molecular docking simulations frequently incorporate 4-Phenylnicotinonitrile scaffolds to predict binding affinities with protein targets like EGFR or CDK enzymes. These applications position it as a key player in precision medicine development pipelines.

Safety profiles of CAS 39065-51-5 emphasize standard laboratory precautions—proper ventilation and PPE are recommended during handling. While not classified as acutely toxic, material safety data sheets (MSDS) advise against prolonged skin contact due to potential irritant effects. Storage under inert atmosphere at 2-8°C helps maintain stability for extended periods.

Market analysis indicates rising procurement of 4-Phenylnicotinonitrile suppliers by CROs and academic institutions, particularly for high-throughput screening libraries. The compound's compatibility with microwave-assisted synthesis techniques has accelerated its adoption in parallel synthesis platforms. Patent landscapes reveal increasing claims incorporating its core structure in biodegradable agrochemicals and anticancer prodrugs.

Emerging applications include its use as a precursor for fluorescent probes in cellular imaging, where the nitrile group enables further functionalization with fluorophores. Recent publications demonstrate its utility in constructing metal-organic frameworks (MOFs) for catalytic applications, leveraging both the pyridine nitrogen and aromatic system for coordination chemistry.

For researchers seeking CAS 39065-51-5 price or bulk 4-Phenylnicotinonitrile, it's crucial to verify certificates of analysis (CoA) detailing residual solvents and heavy metal content. Leading suppliers typically offer customized packaging from milligram to kilogram quantities, with technical support for scale-up process development. The compound's shelf life exceeds 24 months when stored properly in amber glass containers.

Ongoing investigations explore the compound's potential in neuroprotective agents, with preliminary data showing modulation of glutamate receptors. Its structural similarity to nicotinamide derivatives also sparks interest in NAD+ precursor research, aligning with longevity and metabolic health trends. These diverse applications underscore why 39065-51-5 remains a focal point in contemporary medicinal chemistry.

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