Cas no 885954-13-2 (4-(Pyridin-3-yl)-1H-pyrrole-3-carboxylic acid)

4-(Pyridin-3-yl)-1H-pyrrole-3-carboxylic acid is a heterocyclic compound featuring a pyridine-pyrrole scaffold with a carboxylic acid functional group. This structure makes it a versatile intermediate in organic synthesis and pharmaceutical research, particularly in the development of bioactive molecules. The pyridine moiety enhances binding affinity in medicinal chemistry applications, while the carboxylic acid group allows for further derivatization, such as amide formation or esterification. Its rigid aromatic framework contributes to stability and potential utility in designing enzyme inhibitors or receptor modulators. The compound is typically used in research settings for constructing complex heterocyclic systems or as a precursor in drug discovery. Proper handling and storage under inert conditions are recommended due to its sensitivity.
4-(Pyridin-3-yl)-1H-pyrrole-3-carboxylic acid structure
885954-13-2 structure
Product Name:4-(Pyridin-3-yl)-1H-pyrrole-3-carboxylic acid
CAS No:885954-13-2
MF:C10H8N2O2
MW:188.182722091675
MDL:MFCD06411252
CID:867902
PubChem ID:1519378
Update Time:2025-06-13

4-(Pyridin-3-yl)-1H-pyrrole-3-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 4-(Pyridin-3-yl)-1H-pyrrole-3-carboxylic acid
    • 4-PYRIDIN-3-YL-1H-PYRROLE-3-CARBOXYLIC ACID
    • 4‐PYRIDIN‐3‐YL‐1H‐PYRROLE‐3‐CARBOXYLIC ACID
    • AKOS009459967
    • SCHEMBL1520956
    • TS-02647
    • CS-0432885
    • E87038
    • 4-(Pyridin-3-yl)-1H-pyrrole-3-carboxylicacid
    • 885954-13-2
    • DTXSID60364014
    • 4-Pyridin-3-yl-1H-pyrrole-3-carboxylic acid, AldrichCPR
    • MFCD06411252
    • SB63202
    • MDL: MFCD06411252
    • Inchi: 1S/C10H8N2O2/c13-10(14)9-6-12-5-8(9)7-2-1-3-11-4-7/h1-6,12H,(H,13,14)
    • InChI Key: MAGYOMUEXSZVNW-UHFFFAOYSA-N
    • SMILES: OC(C1=CNC=C1C1C=NC=CC=1)=O

Computed Properties

  • Exact Mass: 188.05900
  • Monoisotopic Mass: 188.058577502g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • 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
  • XLogP3: 0.8
  • Topological Polar Surface Area: 66?2

Experimental Properties

  • Density: 1.4±0.1 g/cm3
  • Boiling Point: 426.5±35.0 °C at 760 mmHg
  • Flash Point: 211.8±25.9 °C
  • PSA: 65.98000
  • LogP: 1.77490
  • Vapor Pressure: 0.0±1.1 mmHg at 25°C

4-(Pyridin-3-yl)-1H-pyrrole-3-carboxylic acid Security Information

4-(Pyridin-3-yl)-1H-pyrrole-3-carboxylic acid Customs Data

  • HS CODE:2933990090
  • Customs Data:

    China Customs Code:

    2933990090

    Overview:

    2933990090. Other heterocyclic compounds containing only nitrogen heteroatoms. 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:

    2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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4-(Pyridin-3-yl)-1H-pyrrole-3-carboxylic acid Related Literature

Additional information on 4-(Pyridin-3-yl)-1H-pyrrole-3-carboxylic acid

Exploring the Potential of 4-(Pyridin-3-yl)-1H-pyrrole-3-carboxylic acid (CAS No. 885954-13-2) in Modern Pharmaceutical Research

In the rapidly evolving field of medicinal chemistry, 4-(Pyridin-3-yl)-1H-pyrrole-3-carboxylic acid (CAS No. 885954-13-2) has emerged as a compound of significant interest. This heterocyclic molecule, combining a pyridine ring with a pyrrole-carboxylic acid moiety, presents unique structural features that make it a valuable scaffold for drug discovery. Researchers are increasingly focusing on its potential applications in targeting kinase inhibitors, anti-inflammatory agents, and neuroprotective compounds, aligning with current trends in precision medicine and personalized therapeutics.

The growing demand for small molecule drugs with improved bioavailability and target specificity has put 4-(Pyridin-3-yl)-1H-pyrrole-3-carboxylic acid in the spotlight. Its molecular structure offers multiple sites for structure-activity relationship (SAR) optimization, a key consideration in modern drug design strategies. Recent studies suggest potential applications in addressing age-related diseases and metabolic disorders, topics that consistently rank high in scientific searches and AI-driven research queries. The compound's hydrogen bond donor/acceptor properties make it particularly interesting for protein-ligand interactions, a hot topic in computational chemistry and virtual screening methodologies.

From a synthetic chemistry perspective, CAS 885954-13-2 represents an important intermediate for constructing more complex pharmacophores. The pharmaceutical industry shows increasing interest in such heterocyclic building blocks as they enable rapid exploration of chemical space during lead optimization phases. Current research directions include investigating its potential in cancer therapeutics and neurodegenerative disease interventions, areas that dominate recent publication trends and grant-funded research initiatives.

The physicochemical properties of 4-(Pyridin-3-yl)-1H-pyrrole-3-carboxylic acid make it particularly suitable for medicinal chemistry applications. With a balanced logP value and appropriate molecular weight, it falls within the desirable range for drug-like molecules as defined by Lipinski's rule of five. These characteristics, combined with its hydrogen bonding capacity, contribute to its growing popularity in fragment-based drug discovery approaches, a methodology gaining traction in both academic and industrial research settings.

Analytical characterization of 885954-13-2 reveals interesting spectral properties that facilitate its identification and purity assessment. The compound's distinct NMR fingerprint and mass spectrometric signature make it readily identifiable in complex mixtures, an important consideration for quality control in pharmaceutical manufacturing. Recent advancements in analytical chemistry techniques, particularly LC-MS and HPLC methods, have improved the detection and quantification of such heterocyclic compounds in biological matrices.

In the context of green chemistry initiatives, synthetic routes to 4-(Pyridin-3-yl)-1H-pyrrole-3-carboxylic acid are being optimized to reduce environmental impact. Researchers are exploring catalytic methods and solvent-free conditions for its preparation, responding to the pharmaceutical industry's push toward sustainable synthesis. These developments align with growing consumer and regulatory interest in eco-friendly drug production, a topic frequently searched in relation to pharmaceutical manufacturing.

The intellectual property landscape surrounding CAS 885954-13-2 reflects its commercial potential. Patent analysis shows increasing filings incorporating this chemical scaffold in various therapeutic claims, particularly in areas of signal transduction modulation and enzyme inhibition. This patent activity correlates with the compound's versatility in addressing multiple biological targets, a quality highly valued in today's competitive pharmaceutical market.

From a regulatory perspective, 4-(Pyridin-3-yl)-1H-pyrrole-3-carboxylic acid presents favorable characteristics for development candidates. Its structural features suggest good metabolic stability and low potential for toxicity alerts, key considerations in early-stage drug development. These attributes contribute to its inclusion in many high-throughput screening libraries, making it a frequent hit in target-based assays across various disease areas.

Looking forward, the scientific community anticipates expanded applications for 885954-13-2 in emerging therapeutic areas. Particular interest surrounds its potential in immunomodulation and cellular senescence interventions, fields experiencing rapid growth due to aging populations worldwide. The compound's privileged structure characteristics position it well for continued investigation in these cutting-edge research domains.

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