Description

3-(4,5-Dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)benzoic acid (CAS No. 223646-24-0) is a high-purity organic compound with the molecular formula C₁₂H₁₃NO₅S. This benzoic acid derivative features a 4,5-dihydroisoxazole moiety and a methylsulfonyl group, making it a valuable intermediate for pharmaceutical and agrochemical research. Its IUPAC name is 3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoic acid. The compound is supplied as a white to off-white crystalline powder with ≥95% purity (HPLC), ensuring consistency for synthetic applications. It is stable under recommended storage conditions (2-8°C, dry, inert atmosphere) and is compatible with common organic solvents. Ideal for medicinal chemistry, this building block enables the development of novel bioactive molecules targeting inflammation, metabolic disorders, or crop protection agents.

Properties

• CAS Number: 223646-24-0
• Complexity: 493
• IUPAC Name: 3-(4,5-dihydroisoxazol-3-yl)-2-methyl-4-methylsulfonyl-benzoic acid
• InChI: InChI=1S/C12H13NO5S/c1-7-8(12(14)15)3-4-10(19(2,16)17)11(7)9-5-6-18-13-9/h3-4H,5-6H2,1-2H3,(H,14,15)
• InChI Key: JHIDHJCCPYAESR-UHFFFAOYSA-N
• Exact Mass: 283.05144369
• Molecular Formula: C12H13NO5S
• Molecular Weight: 283.30
• SMILES: CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)O
• Topological: 101
• Monoisotopic Mass: 283.05144369
• Synonyms: 223646-24-0, UNII-293W9556ML, 3-(4,5-Dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)benzoic acid, Benzoic acid, 3-(4,5-dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)-, 293W9556ML, DTXSID10895085, DTXCID701324630, Topramezone Acid, 3-(4,5-Dihydroisoxazol-3-yl)-2-methyl-4-(methylsulfonyl)benzoic acid, SCHEMBL4698411, Topramezone Metabolite M670H05, JHIDHJCCPYAESR-UHFFFAOYSA-N, NS00003158, F96380, Q27254376, 2-methyl-3-(4,5-dihydroisoxazol-3-yl)-4-methylsulfonylbenzoic acid, 3-(4,5-dihydroisoxazol-3-yl)-4-methylsulfonyl-2-methylbenzoic acid

Application

This compound serves as a key synthetic intermediate in medicinal chemistry for developing small-molecule therapeutics, particularly in inflammation and metabolic disease research. Its unique structure allows incorporation into pharmacophores targeting enzyme inhibition or receptor modulation. Researchers also utilize it in agrochemical discovery for designing next-generation herbicides and plant growth regulators. The methylsulfonyl and dihydroisoxazole groups offer versatile sites for further functionalization through cross-coupling or nucleophilic substitution reactions.

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