Cas no 40611-82-3 (Methyl 4-acetyl-1H-pyrrole-2-carboxylate)

Methyl 4-acetyl-1H-pyrrole-2-carboxylate is a versatile heterocyclic compound featuring both acetyl and carboxylate ester functional groups on a pyrrole core. Its structure makes it a valuable intermediate in organic synthesis, particularly in the preparation of pharmaceuticals, agrochemicals, and specialty materials. The acetyl group enhances reactivity for further derivatization, while the ester moiety offers flexibility in hydrolysis or transesterification reactions. This compound is particularly useful in medicinal chemistry for constructing pyrrole-based scaffolds, which are prevalent in bioactive molecules. Its stability under standard conditions and compatibility with common synthetic methodologies further contribute to its utility in research and industrial applications.
Methyl 4-acetyl-1H-pyrrole-2-carboxylate structure
40611-82-3 structure
Product Name:Methyl 4-acetyl-1H-pyrrole-2-carboxylate
CAS No:40611-82-3
MF:C8H9NO3
MW:167.161962270737
MDL:MFCD02571735
CID:330294
PubChem ID:2768204
Update Time:2025-05-26

Methyl 4-acetyl-1H-pyrrole-2-carboxylate Chemical and Physical Properties

Names and Identifiers

    • Methyl 4-acetyl-1H-pyrrole-2-carboxylate
    • 1H-Pyrrole-2-carboxylicacid, 4-acetyl-, methyl ester
    • 4-acetyl-pyrrole-2-carboxylic acid methyl ester
    • methyl 4-acetylpyrrole-2-carboxylate
    • methylacetylpyrrolecarboxylate
    • CS-0215066
    • FT-0680026
    • EN300-218347
    • MFCD02571735
    • AKOS005069619
    • 11R-0827
    • 40611-82-3
    • Z113827772
    • SB62550
    • DTXSID80377641
    • J-522284
    • A873277
    • SCHEMBL4544324
    • MDL: MFCD02571735
    • Inchi: 1S/C8H9NO3/c1-5(10)6-3-7(9-4-6)8(11)12-2/h3-4,9H,1-2H3
    • InChI Key: PHZUPQKYQRXDBE-UHFFFAOYSA-N
    • SMILES: O(C)C(C1=CC(C(C)=O)=CN1)=O

Computed Properties

  • Exact Mass: 167.05800
  • Monoisotopic Mass: 167.058243
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 3
  • Complexity: 203
  • 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
  • Topological Polar Surface Area: 59.2
  • XLogP3: 0.6

Experimental Properties

  • Density: 1.218
  • Melting Point: 118-120°C
  • Boiling Point: 340°Cat760mmHg
  • Flash Point: 159.4°C
  • Refractive Index: 1.531
  • PSA: 59.16000
  • LogP: 1.00390
  • Vapor Pressure: 0.0±0.7 mmHg at 25°C

Methyl 4-acetyl-1H-pyrrole-2-carboxylate Security Information

Methyl 4-acetyl-1H-pyrrole-2-carboxylate 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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Methyl 4-acetyl-1H-pyrrole-2-carboxylate Related Literature

Additional information on Methyl 4-acetyl-1H-pyrrole-2-carboxylate

Comprehensive Overview of Methyl 4-acetyl-1H-pyrrole-2-carboxylate (CAS No. 40611-82-3)

Methyl 4-acetyl-1H-pyrrole-2-carboxylate (CAS No. 40611-82-3) is a specialized organic compound that has garnered significant attention in pharmaceutical and agrochemical research. This compound, belonging to the pyrrole family, is characterized by its unique molecular structure, which includes an acetyl group at the 4-position and a carboxylate ester at the 2-position. Its versatility makes it a valuable intermediate in the synthesis of more complex molecules, particularly in the development of bioactive compounds.

In recent years, the demand for pyrrole derivatives has surged due to their widespread applications in drug discovery and material science. Researchers are particularly interested in Methyl 4-acetyl-1H-pyrrole-2-carboxylate because of its potential role in creating novel heterocyclic compounds. These compounds are often explored for their antimicrobial, anti-inflammatory, and anticancer properties, aligning with current trends in precision medicine and sustainable chemistry.

The synthesis of Methyl 4-acetyl-1H-pyrrole-2-carboxylate typically involves multi-step organic reactions, including acylation and esterification processes. Its CAS number 40611-82-3 serves as a unique identifier, ensuring accurate tracking in chemical databases and regulatory frameworks. This is particularly relevant given the growing emphasis on chemical safety and transparency in industrial and academic settings.

One of the most frequently searched questions related to this compound is: "What are the applications of Methyl 4-acetyl-1H-pyrrole-2-carboxylate in drug development?" Studies suggest that this compound can act as a precursor for pharmacologically active molecules, especially those targeting enzyme inhibition or receptor modulation. Its pyrrole core is a common motif in many FDA-approved drugs, highlighting its importance in modern medicinal chemistry.

Another hot topic is the compound's role in green chemistry. With increasing environmental concerns, researchers are exploring eco-friendly synthesis routes for Methyl 4-acetyl-1H-pyrrole-2-carboxylate. Techniques such as catalytic hydrogenation and microwave-assisted synthesis are being investigated to reduce waste and energy consumption. This aligns with the broader industry shift toward sustainable manufacturing practices.

From an analytical perspective, Methyl 4-acetyl-1H-pyrrole-2-carboxylate is often characterized using techniques like NMR spectroscopy, mass spectrometry, and HPLC. These methods ensure purity and confirm structural integrity, which are critical for its use in high-value applications. The compound's CAS No. 40611-82-3 is frequently referenced in patent literature, underscoring its commercial and scientific relevance.

In summary, Methyl 4-acetyl-1H-pyrrole-2-carboxylate (CAS No. 40611-82-3) is a compound of growing importance in multiple scientific disciplines. Its applications span pharmaceuticals, agrochemicals, and material science, making it a subject of ongoing research and innovation. As the scientific community continues to explore its potential, this compound is likely to remain a key player in the development of next-generation chemical solutions.

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