Cas no 126926-33-8 (3-(ethylcarbamoyl)benzoic acid)

3-(Ethylcarbamoyl)benzoic acid is a benzoic acid derivative featuring an ethylcarbamoyl substituent at the meta position. This compound is of interest in organic synthesis and pharmaceutical research due to its bifunctional structure, which includes both a carboxylic acid and an amide group, enabling versatile reactivity. The ethylcarbamoyl moiety enhances solubility in organic solvents, facilitating its use in coupling reactions or as an intermediate in drug development. Its well-defined structure and stability make it suitable for applications requiring precise functionalization. The compound is typically characterized by NMR and HPLC for purity, ensuring reliability in research and industrial processes.
3-(ethylcarbamoyl)benzoic acid structure
126926-33-8 structure
Product Name:3-(ethylcarbamoyl)benzoic acid
CAS No:126926-33-8
MF:C10H11NO3
MW:193.199242830276
CID:157188
PubChem ID:182767
Update Time:2025-09-28

3-(ethylcarbamoyl)benzoic acid Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid,3-[(ethylamino)carbonyl]-
    • 3-(ethylcarbamoyl)benzoic acid
    • 3-[(ethylamino)carbonyl]Benzoic acid
    • N-Ethyl Benzamid-3-carboxylate
    • 3-(ethylcarbamoyl) benzoic acid
    • BFA92633
    • CS-0444082
    • 126926-33-8
    • 3-(ethylcarbamoyl)benzoicacid
    • DTXSID90155336
    • EN300-1265793
    • A1-20608
    • F8887-2090
    • FT-0742060
    • AKOS009498438
    • SCHEMBL13702421
    • KLAYVYFJJVHZEM-UHFFFAOYSA-N
    • Benzoic acid, 3-((ethylamino)carbonyl)-
    • m-((Ethylamino)carbonyl)benzoic acid
    • Inchi: 1S/C10H11NO3/c1-2-11-9(12)7-4-3-5-8(6-7)10(13)14/h3-6H,2H2,1H3,(H,11,12)(H,13,14)
    • InChI Key: KLAYVYFJJVHZEM-UHFFFAOYSA-N
    • SMILES: O=C(C1C=CC=C(C(=O)O)C=1)NCC

Computed Properties

  • Exact Mass: 193.07393
  • Monoisotopic Mass: 193.073893
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 3
  • Complexity: 227
  • 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: 1.8
  • Topological Polar Surface Area: 66.4

Experimental Properties

  • Density: 1.216
  • Boiling Point: 411.1°Cat760mmHg
  • Flash Point: 202.4°C
  • Refractive Index: 1.561
  • PSA: 66.4

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Additional information on 3-(ethylcarbamoyl)benzoic acid

3-(Ethylcarbamoyl)benzoic Acid: A Comprehensive Overview

3-(Ethylcarbamoyl)benzoic acid, identified by the CAS number 126926-33-8, is a compound of significant interest in the fields of organic chemistry and pharmaceutical research. This compound, with its unique structure and functional groups, has garnered attention due to its potential applications in drug design and material science. Recent studies have highlighted its role in various synthetic pathways and its ability to serve as a versatile building block in organic synthesis.

The molecular structure of 3-(ethylcarbamoyl)benzoic acid comprises a benzoic acid moiety substituted with an ethylcarbamoyl group at the meta position. This substitution pattern influences the compound's chemical reactivity, solubility, and stability. Researchers have explored its synthesis through various methods, including nucleophilic aromatic substitution and coupling reactions, which have been optimized to enhance yield and purity. These advancements have been documented in recent publications, underscoring the compound's importance in modern synthetic chemistry.

In terms of applications, 3-(ethylcarbamoyl)benzoic acid has shown promise in the development of bioactive molecules. Its carboxylic acid group enables it to participate in peptide bond formation, making it a valuable precursor in the synthesis of peptides and related compounds. Additionally, its ethylcarbamoyl group contributes to hydrogen bonding capabilities, which are crucial for interactions within biological systems.

Recent studies have also investigated the pharmacological properties of derivatives of CAS 126926-33-8. These studies suggest potential anti-inflammatory and antioxidant activities, which could be harnessed for therapeutic purposes. Furthermore, computational modeling has been employed to predict the binding affinities of these derivatives to various protein targets, providing insights into their potential as drug candidates.

The synthesis and characterization of 3-(ethylcarbamoyl)benzoic acid have been facilitated by advanced analytical techniques such as nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry. These methods have allowed for precise determination of the compound's structure and purity, ensuring its reliability for further research and application.

In conclusion, 3-(ethylcarbamoyl)benzoic acid, with its CAS number 126926-33-8, stands as a notable compound in contemporary chemical research. Its structural versatility, combined with recent advancements in synthetic methodologies and pharmacological evaluations, positions it as a key player in the development of novel compounds with therapeutic potential. Continued exploration into its properties and applications is expected to yield further breakthroughs in the field.

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