Cas no 220847-57-4 (Benzoic acid, 2-methyl-6-(1-methylethyl)-)

Benzoic acid, 2-methyl-6-(1-methylethyl)- structure
220847-57-4 structure
Product Name:Benzoic acid, 2-methyl-6-(1-methylethyl)-
CAS No:220847-57-4
MF:C11H14O2
MW:178.227663516998
CID:1410161
PubChem ID:22382029
Update Time:2025-07-23

Benzoic acid, 2-methyl-6-(1-methylethyl)- Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid, 2-methyl-6-(1-methylethyl)-
    • 2-isopropyl-6-methylbenzoic acid
    • 2-(1-methylethyl)-6-methylbenzoic acid
    • 2-methyl-6-propan-2-ylbenzoic acid
    • AKOS006345302
    • SCHEMBL6235887
    • 2-methyl-6-(propan-2-yl)benzoicacid
    • 2-methyl-6-(propan-2-yl)benzoic acid
    • EN300-3039895
    • WONVHNWCIYFHPU-UHFFFAOYSA-N
    • 2-iso-propyl-6-methylbenzoic acid
    • 220847-57-4
    • MDL: MFCD09999731
    • Inchi: 1S/C11H14O2/c1-7(2)9-6-4-5-8(3)10(9)11(12)13/h4-7H,1-3H3,(H,12,13)
    • InChI Key: WONVHNWCIYFHPU-UHFFFAOYSA-N
    • SMILES: OC(C1C(C)=CC=CC=1C(C)C)=O

Computed Properties

  • Exact Mass: 178.09942
  • Monoisotopic Mass: 178.099379685g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 2
  • Complexity: 187
  • 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: 3
  • Topological Polar Surface Area: 37.3?2

Experimental Properties

  • PSA: 37.3

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Benzoic acid, 2-methyl-6-(1-methylethyl)- Related Literature

Additional information on Benzoic acid, 2-methyl-6-(1-methylethyl)-

Recent Advances in the Study of Benzoic acid, 2-methyl-6-(1-methylethyl)- (CAS: 220847-57-4) in Chemical Biology and Pharmaceutical Research

Benzoic acid, 2-methyl-6-(1-methylethyl)- (CAS: 220847-57-4), a derivative of benzoic acid, has recently garnered significant attention in the field of chemical biology and pharmaceutical research due to its unique structural properties and potential therapeutic applications. This compound, characterized by its isopropyl and methyl substituents on the aromatic ring, exhibits notable biological activities, making it a promising candidate for drug development. Recent studies have explored its pharmacological properties, including anti-inflammatory, antimicrobial, and anticancer effects, as well as its role in modulating enzyme activity and cellular pathways.

In a 2023 study published in the Journal of Medicinal Chemistry, researchers investigated the molecular interactions of Benzoic acid, 2-methyl-6-(1-methylethyl)- with cyclooxygenase-2 (COX-2), a key enzyme involved in inflammation. The study utilized molecular docking simulations and in vitro assays to demonstrate the compound's ability to inhibit COX-2 activity, suggesting its potential as a non-steroidal anti-inflammatory drug (NSAID) candidate. The findings were further supported by pharmacokinetic analyses, which indicated favorable absorption and metabolic stability in preclinical models.

Another notable advancement was reported in a 2024 ACS Chemical Biology article, where the compound's antimicrobial properties were evaluated against multidrug-resistant bacterial strains. The research highlighted its efficacy in disrupting bacterial cell membranes, particularly in Gram-positive pathogens, through a mechanism involving membrane depolarization. This discovery opens new avenues for developing novel antibiotics to address the growing challenge of antimicrobial resistance.

Beyond its therapeutic potential, Benzoic acid, 2-methyl-6-(1-methylethyl)- has also been explored for its role in chemical biology as a scaffold for designing enzyme inhibitors. A recent Nature Chemical Biology study (2024) demonstrated its utility in synthesizing selective inhibitors for protein kinases, which are critical targets in cancer therapy. The compound's structural flexibility allowed for the development of derivatives with enhanced binding affinity and specificity, paving the way for targeted kinase inhibitors with reduced off-target effects.

In conclusion, the growing body of research on Benzoic acid, 2-methyl-6-(1-methylethyl)- (CAS: 220847-57-4) underscores its multifaceted applications in drug discovery and chemical biology. Its anti-inflammatory, antimicrobial, and anticancer properties, coupled with its versatility as a molecular scaffold, position it as a valuable compound for future pharmaceutical innovations. Further studies are warranted to optimize its pharmacokinetic profile and evaluate its clinical potential in human trials.

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