Cas no 55317-53-8 (2-(1H-Pyrazol-1-yl)benzoic acid)

2-(1H-Pyrazol-1-yl)benzoic acid is a heterocyclic compound featuring a benzoic acid core substituted with a pyrazole moiety at the 2-position. This structural motif imparts versatility in coordination chemistry and pharmaceutical applications, serving as a key intermediate in the synthesis of biologically active molecules. Its dual functional groups (carboxylic acid and pyrazole) enable chelation with metal ions, making it useful in catalysis and material science. The compound exhibits moderate solubility in polar organic solvents, facilitating its incorporation into synthetic workflows. Its stability under standard conditions and well-defined reactivity profile make it a reliable building block for medicinal chemistry and ligand design.
2-(1H-Pyrazol-1-yl)benzoic acid structure
55317-53-8 structure
Product Name:2-(1H-Pyrazol-1-yl)benzoic acid
CAS No:55317-53-8
MF:C10H8N2O2
MW:188.182722091675
MDL:MFCD03086184
CID:367292
Update Time:2025-05-19

2-(1H-Pyrazol-1-yl)benzoic acid Chemical and Physical Properties

Names and Identifiers

    • 2-(1H-Pyrazol-1-yl)benzoic acid
    • CHEMBRDG-BB 4400950
    • 2-PYRAZOL-1-YL-BENZOIC ACID
    • benzoic acid, 2-(1H-pyrazol-1-yl)-
    • 2-(1-Pyrazolyl)benzoic Acid
    • 2-pyrazol-1-ylbenzoic acid
    • 2-(Pyrazol-1-yl)benzoic acid
    • MDL: MFCD03086184
    • Inchi: 1S/C10H8N2O2/c13-10(14)8-4-1-2-5-9(8)12-7-3-6-11-12/h1-7H,(H,13,14)
    • InChI Key: MHACZVWKWUMHRR-UHFFFAOYSA-N
    • SMILES: OC(C1C=CC=CC=1N1C=CC=N1)=O

Computed Properties

  • Exact Mass: 188.05900
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 2
  • Complexity: 220
  • 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
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 1.4

Experimental Properties

  • Density: 1.28±0.1 g/cm3 (20 oC 760 Torr),
  • Melting Point: 190 °C
  • Boiling Point: 365.1℃ at 760 mmHg
  • Flash Point: 174.6℃
  • Solubility: Slightly soluble (2.1 g/l) (25 o C),
  • PSA: 55.12000
  • LogP: 1.57050

2-(1H-Pyrazol-1-yl)benzoic acid Security Information

  • Hazard Statement: Harmful
  • HazardClass:IRRITANT

2-(1H-Pyrazol-1-yl)benzoic acid Customs Data

  • HS CODE:2933199090
  • Customs Data:

    China Customs Code:

    2933199090

    Overview:

    2933199090. Other structurally non fused pyrazole ring 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, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

    Summary:

    2933199090. other compounds containing an unfused pyrazole ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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Additional information on 2-(1H-Pyrazol-1-yl)benzoic acid

Comprehensive Overview of 2-(1H-Pyrazol-1-yl)benzoic acid (CAS No. 55317-53-8): Properties, Applications, and Industry Insights

2-(1H-Pyrazol-1-yl)benzoic acid (CAS No. 55317-53-8) is a versatile heterocyclic compound that has garnered significant attention in pharmaceutical and agrochemical research. This benzoic acid derivative, featuring a pyrazole ring, exhibits unique structural characteristics that make it valuable for drug discovery and material science applications. With the increasing demand for small molecule inhibitors and bioactive intermediates, this compound has become a focal point in modern organic synthesis.

The molecular structure of 2-(1H-Pyrazol-1-yl)benzoic acid combines a carboxylic acid functional group with a nitrogen-rich heterocycle, creating a multifunctional scaffold for medicinal chemistry. Researchers particularly value its ability to serve as a pharmacophore building block in the development of kinase inhibitors and anti-inflammatory agents. Recent studies have explored its potential in addressing oxidative stress-related disorders, aligning with current health trends focused on cellular protection and longevity.

In synthetic chemistry, CAS 55317-53-8 demonstrates remarkable versatility as a ligand precursor for transition metal complexes. Its chelating properties make it suitable for creating catalysts used in green chemistry applications, responding to the growing industry emphasis on sustainable processes. The compound's hydrogen bonding capacity also contributes to its utility in crystal engineering and supramolecular chemistry, areas gaining traction in advanced materials research.

From a commercial perspective, 2-(1H-Pyrazol-1-yl)benzoic acid has seen steady demand growth due to its role in developing next-generation therapeutics. Pharmaceutical companies are particularly interested in its application for targeted drug delivery systems, especially in oncology research where precision medicine approaches dominate current R&D strategies. The compound's structural modularity allows for diverse modifications, making it adaptable to various drug discovery platforms.

Analytical characterization of 55317-53-8 typically involves advanced techniques such as HPLC-MS and NMR spectroscopy, ensuring high purity standards required for research applications. Quality control protocols emphasize the compound's stability under various conditions, a critical factor for storage and handling in laboratory settings. Recent advancements in computational chemistry have enabled better prediction of its physicochemical properties, accelerating its application in virtual screening workflows.

The environmental profile of 2-(1H-Pyrazol-1-yl)benzoic acid has been evaluated through biodegradation studies, showing favorable results that align with green chemistry principles. This aspect has become increasingly important as regulatory bodies implement stricter guidelines for chemical sustainability. Manufacturers have responded by optimizing synthesis routes to minimize waste generation and energy consumption during production.

Emerging applications for CAS 55317-53-8 include its use in functional materials development, particularly in organic electronics and sensor technologies. The compound's electron-rich structure shows promise for creating novel conductive polymers and photovoltaic materials. These applications tap into the booming renewable energy sector, where researchers seek innovative organic compounds for energy storage solutions and light-harvesting systems.

Market analysis indicates growing interest in pyrazole-containing compounds across multiple industries, with 2-(1H-Pyrazol-1-yl)benzoic acid positioned as a key intermediate. The compound's patent landscape reveals numerous filings in medicinal chemistry applications, particularly in areas addressing metabolic disorders and neurodegenerative conditions - two of today's most pressing healthcare challenges.

From a regulatory standpoint, 55317-53-8 is generally recognized as safe for research purposes when handled according to standard laboratory protocols. Its toxicological profile has been extensively studied, with data supporting its use under controlled conditions. The compound's global availability through reputable chemical suppliers ensures consistent access for academic and industrial researchers worldwide.

Future research directions for 2-(1H-Pyrazol-1-yl)benzoic acid may explore its potential in bioconjugation chemistry and proteolysis targeting chimeras (PROTACs), two cutting-edge areas in drug development. The compound's ability to serve as a linker molecule in these complex systems could open new therapeutic possibilities, particularly in targeted protein degradation strategies that represent a paradigm shift in pharmaceutical science.

In conclusion, 2-(1H-Pyrazol-1-yl)benzoic acid (CAS No. 55317-53-8) stands as a remarkably adaptable chemical entity with broad relevance across scientific disciplines. Its unique structural features, combined with evolving applications in healthcare and materials science, ensure its continued importance in research and development. As scientific understanding of heterocyclic compounds deepens and technological capabilities advance, this molecule will likely play an increasingly significant role in addressing complex challenges across multiple industries.

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