Description

1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl 3,5,5-trimethylhexanoate (CAS No. 2248272-13-9) is a high-purity synthetic organic compound with the molecular formula C₁₇H₂₁NO₄. This specialized ester derivative features a phthalimide core linked to a branched-chain hexanoate group, offering unique reactivity and solubility properties. With a molecular weight of 303.35 g/mol, this compound is supplied as a white to off-white crystalline powder with ≥95% purity (HPLC). Its structural complexity makes it valuable for advanced organic synthesis, particularly in pharmaceutical intermediates and materials science research. The compound’s stability under inert conditions and compatibility with common organic solvents (e.g., DMF, DMSO, THF) facilitates diverse experimental applications. Proper storage at 2-8°C in airtight containers is recommended to maintain optimal stability.

Properties

• CAS Number: 2248272-13-9
• Complexity: 442
• IUPAC Name: (1,3-dioxoisoindolin-2-yl) 3,5,5-trimethylhexanoate
• InChI: InChI=1S/C17H21NO4/c1-11(10-17(2,3)4)9-14(19)22-18-15(20)12-7-5-6-8-13(12)16(18)21/h5-8,11H,9-10H2,1-4H3
• InChI Key: ZFUCNQQOWIOKHL-UHFFFAOYSA-N
• Exact Mass: 303.14705815
• Molecular Formula: C17H21NO4
• Molecular Weight: 303.35
• SMILES: CC(CC(=O)ON1C(=O)C2=CC=CC=C2C1=O)CC(C)(C)C
• Topological: 63.7
• Monoisotopic Mass: 303.14705815
• Synonyms: 1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 3,5,5-trimethylhexanoate, 2248272-13-9, EN300-6514322

Application

This compound serves as a versatile building block in medicinal chemistry for the development of novel protease inhibitors and enzyme modulators. Researchers utilize its reactive isoindole-1,3-dione moiety for targeted covalent bonding in drug discovery programs. The branched aliphatic chain contributes to enhanced lipid solubility, making it particularly useful in pharmacokinetic optimization studies. Additional applications include its use as a specialty monomer in polymer chemistry for creating functionalized materials with tailored properties.

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