Description

1,3-Dioxoisoindolin-2-yl 4-methylbenzoate (CAS No. 67695-79-8) is a high-purity organic compound with the molecular formula C₁₆H₁₁NO₄. This crystalline solid, classified as a benzoate ester derivative of isoindoline-1,3-dione, is designed for advanced research applications in medicinal chemistry, organic synthesis, and material science. The compound features a reactive 1,3-dioxoisoindolin-2-yl (phthalimido) moiety coupled with a 4-methylbenzoate ester group, making it a versatile building block for heterocyclic synthesis and pharmaceutical intermediate development. Our product is rigorously analyzed by HPLC (>98% purity) and fully characterized by ¹H/¹³C NMR and mass spectrometry. Suitable for use as a specialty reagent in:

• Peptide mimetic design
• Photoactive material precursors
• Protecting group chemistry
• Polymer modification studies

Supplied in amber glass vials under inert atmosphere to ensure stability. Store at 2-8°C in a dry environment.

Properties

• CAS Number: 67695-79-8
• Complexity: 429
• IUPAC Name: (1,3-dioxoisoindolin-2-yl) 4-methylbenzoate
• InChI: InChI=1S/C16H11NO4/c1-10-6-8-11(9-7-10)16(20)21-17-14(18)12-4-2-3-5-13(12)15(17)19/h2-9H,1H3
• InChI Key: PQYOFAMZQLJULV-UHFFFAOYSA-N
• Exact Mass: 281.06880783
• Molecular Formula: C16H11NO4
• Molecular Weight: 281.26
• SMILES: CC1=CC=C(C=C1)C(=O)ON2C(=O)C3=CC=CC=C3C2=O
• Topological: 63.7
• Monoisotopic Mass: 281.06880783
• Synonyms: 1,3-Dioxoisoindolin-2-yl 4-methylbenzoate, 67695-79-8, Oprea1_214246, Oprea1_481278, SCHEMBL8778072, HMS1672K09, AKOS000609290, CS-0348270, EN300-6513737, SR-01000325837, SR-01000325837-1, 1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 4-methylbenzoate

Application

This phthalimide-benzoate hybrid compound serves as a key intermediate in the synthesis of bioactive molecules with potential applications in kinase inhibition studies. Researchers utilize its bifunctional structure for developing novel PROTACs (PROteolysis TArgeting Chimeras) and other targeted protein degraders. The methylbenzoate moiety provides improved solubility for organic reactions while maintaining the phthalimide’s versatility in heterocyclic chemistry. Recent studies have explored its incorporation into fluorescent probes for cellular imaging applications.

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