Cas no 28533-44-0 (3-(Isobutyrylamino)benzoic acid)

3-(Isobutyrylamino)benzoic acid is a benzoic acid derivative featuring an isobutyrylamino substituent at the meta position. This compound is of interest in organic synthesis and pharmaceutical research due to its functional groups, which allow for further derivatization or conjugation. The carboxylic acid moiety provides reactivity for esterification or amidation, while the isobutyrylamino group contributes to steric and electronic modulation. Its well-defined structure and purity make it suitable for use as an intermediate in the development of bioactive molecules or specialty chemicals. The compound is typically characterized by NMR, HPLC, or mass spectrometry to ensure consistency in research applications.
3-(Isobutyrylamino)benzoic acid structure
28533-44-0 structure
Product Name:3-(Isobutyrylamino)benzoic acid
CAS No:28533-44-0
MF:C11H13NO3
MW:207.225823163986
MDL:MFCD00227316
CID:239742
PubChem ID:849127
Update Time:2025-06-22

3-(Isobutyrylamino)benzoic acid Chemical and Physical Properties

Names and Identifiers

    • 3-Isobutyramidobenzoic acid
    • 3-(2-methylpropanoylamino)benzoic acid
    • 3-(Isobutyrylamino)benzoic acid
    • 3-(isobutyrylamino)benzoic acid(SALTDATA: FREE)
    • Benzoic acid,3-[(2-methyl-1-oxopropyl)amino]-
    • 3-Isobutyroylamino-benzoesaeure
    • AKOS000144710
    • F21115
    • EN300-932819
    • CHEMBRDG-BB 9070883
    • 3-(2-methylpropanamido)benzoic acid
    • Z85877468
    • Benzoic acid, 3-[(2-methyl-1-oxopropyl)amino]-
    • J-017116
    • MFCD00227316
    • DTXSID30357276
    • VS-01570
    • SCHEMBL13406087
    • 28533-44-0
    • CS-0210288
    • DB-410496
    • AO-548/40055117
    • 3-[(2-Methyl-1-oxopropyl)amino]benzoic acid
    • BBL005363
    • STK401389
    • 3-[(2-methylpropanoyl)amino]benzoic acid
    • ALBB-003557
    • MDL: MFCD00227316
    • Inchi: 1S/C11H13NO3/c1-7(2)10(13)12-9-5-3-4-8(6-9)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15)
    • InChI Key: OXGBTVAWGOSFIX-UHFFFAOYSA-N
    • SMILES: O=C(C(C)C)NC1C=CC=C(C(=O)O)C=1

Computed Properties

  • Exact Mass: 207.09000
  • Monoisotopic Mass: 207.08954328g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 4
  • Complexity: 250
  • 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: 2.4
  • Topological Polar Surface Area: 66.4?2

Experimental Properties

  • Density: 1.23
  • Boiling Point: 438.9°C at 760 mmHg
  • Flash Point: 219.3°C
  • Refractive Index: 1.587
  • PSA: 66.40000
  • LogP: 2.05230

3-(Isobutyrylamino)benzoic acid Security Information

  • Hazardous Material Identification: Xi
  • HazardClass:IRRITANT

3-(Isobutyrylamino)benzoic acid Customs Data

  • HS CODE:2924299090
  • Customs Data:

    China Customs Code:

    2924299090

    Overview:

    2924299090. Other cyclic amides(Including cyclic carbamates)(Including their derivatives as well as their salts). VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to, packing

    Summary:

    2924299090. other cyclic amides (including cyclic carbamates) and their derivatives; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

3-(Isobutyrylamino)benzoic acid Pricemore >>

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Additional information on 3-(Isobutyrylamino)benzoic acid

3-(Isobutyrylamino)benzoic Acid (CAS No 28533-44-0): A Comprehensive Overview

3-(Isobutyrylamino)benzoic acid, a compound with the CAS registry number 28533-44-0, has garnered significant attention in the fields of organic chemistry and materials science due to its unique structural properties and versatile applications. This compound, also referred to as isobutyramide benzoic acid derivative, is a derivative of benzoic acid with an isobutyryl amino group attached at the third position of the benzene ring. Its molecular formula is C11H15NO2, and it has a molecular weight of 197.24 g/mol.

The synthesis of 3-(isobutyrylamino)benzoic acid involves a series of well-established organic reactions, including nucleophilic substitution and condensation processes. Recent advancements in catalytic methods have enabled the efficient production of this compound with high purity, making it more accessible for research and industrial applications.

One of the most notable aspects of 3-(isobutyrylamino)benzoic acid is its role in drug discovery and development. The compound has been extensively studied for its potential as a building block in medicinal chemistry, particularly in the design of bioactive molecules targeting various therapeutic areas such as cancer, inflammation, and infectious diseases. Its ability to form stable amide bonds with other functional groups makes it an ideal candidate for constructing complex molecular architectures.

Recent studies have highlighted the importance of isobutyramide benzoic acid derivatives in enhancing the pharmacokinetic properties of drugs, such as improving bioavailability and reducing toxicity. For instance, researchers have demonstrated that incorporating isobutyryl amino groups into drug molecules can significantly enhance their solubility and permeability across biological membranes.

In addition to its medicinal applications, 3-(isobutyrylamino)benzoic acid has found utility in materials science, particularly in the development of advanced polymers and coatings. The compound's ability to form robust amide linkages makes it suitable for synthesizing high-performance materials with tailored mechanical and thermal properties.

From a structural standpoint, the presence of the isobutyryl amino group introduces steric hindrance and electronic effects that influence the compound's reactivity and stability. These properties have been leveraged in various chemical transformations, including cross-coupling reactions and polymerizations.

The latest research on CAS No 28533-44-0 has focused on its application in sustainable chemistry, particularly in developing eco-friendly synthesis routes that minimize waste and energy consumption. Green chemistry approaches, such as using microwave-assisted synthesis or enzymatic catalysis, have been explored to produce this compound more efficiently while reducing environmental impact.

In conclusion, 3-(isobutyrylamino)benzoic acid (CAS No 28533-44-0) stands out as a versatile and valuable compound with diverse applications across multiple disciplines. Its unique chemical properties, combined with recent advancements in synthesis and application techniques, position it as a key player in future innovations within organic chemistry and related fields.

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