Description

1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl cyclohexanecarboxylate (CAS No. 126812-30-4) is a high-purity organic compound with the molecular formula C₁₅H₁₅NO₄. This specialized chemical features a unique isoindole-1,3-dione core esterified with a cyclohexanecarboxylate group, making it a valuable intermediate for pharmaceutical and materials science research. With a molecular weight of 273.28 g/mol, this compound is supplied as a fine crystalline powder with ≥95% purity (HPLC). Its structural complexity enables diverse reactivity, particularly in nucleophilic substitution and cyclization reactions. Researchers will appreciate its stability under inert conditions and compatibility with common organic solvents including DMSO, DMF, and dichloromethane. Each batch undergoes rigorous QC testing including NMR, HPLC, and mass spectrometry to ensure consistency for your synthetic applications.

Properties

• CAS Number: 126812-30-4
• Complexity: 404
• IUPAC Name: (1,3-dioxoisoindolin-2-yl) cyclohexanecarboxylate
• InChI: InChI=1S/C15H15NO4/c17-13-11-8-4-5-9-12(11)14(18)16(13)20-15(19)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2
• InChI Key: VXTXIRMTGIZWEI-UHFFFAOYSA-N
• Exact Mass: 273.10010796
• Molecular Formula: C15H15NO4
• Molecular Weight: 273.28
• SMILES: C1CCC(CC1)C(=O)ON2C(=O)C3=CC=CC=C3C2=O
• Topological: 63.7
• Monoisotopic Mass: 273.10010796
• Synonyms: 126812-30-4, 1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl cyclohexanecarboxylate, 847-051-2, 1,3-Dioxoisoindolin-2-yl cyclohexanecarboxylate, 2-[(cyclohexylcarbonyl)oxy]-1H-isoindole-1,3(2H)-dione, (1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate, MFCD02189535, ChemDiv3_004163, Cambridge id 7029765, SCHEMBL13479740, HMS1484N05, STK223456, AKOS001665480, AT20652, IDI1_022073, AS-85499, CS-0216935, EN300-6489204, AN-979/15447008, SR-01000504847, SR-01000504847-1, BRD-K17570253-001-01-0

Application

This compound serves as a versatile building block in medicinal chemistry, particularly for the synthesis of isoindoline-1,3-dione derivatives with potential biological activity. Researchers utilize it in developing novel pharmaceutical candidates targeting inflammatory pathways. The cyclohexyl ester moiety provides enhanced lipophilicity for drug design applications. It’s also employed in materials science for creating specialized polyimide precursors with tailored thermal properties.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• STOT SE 3 (100%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.