Description

tert-butyl 6-bromo-1-oxo-3,4-dihydroisoquinoline-2(1H)-carboxylate (CAS No. 1214900-33-0) is a high-purity synthetic intermediate designed for advanced organic synthesis and pharmaceutical research. This compound, with the molecular formula C₁₄H₁₆BrNO₃, features a tert-butyl carboxylate group and a bromo-substituted dihydroisoquinoline scaffold, making it a versatile building block for medicinal chemistry and drug discovery applications. Its IUPAC name, tert-butyl 6-bromo-1-oxo-3,4-dihydroisoquinoline-2-carboxylate, reflects its precise structural configuration. The compound is characterized by its stability under standard laboratory conditions and is supplied with comprehensive analytical data (including HPLC, NMR, and MS) to ensure reproducibility in research. Ideal for use in cross-coupling reactions, heterocyclic synthesis, and as a precursor for bioactive molecule development.

Properties

• CAS Number: 1214900-33-0
• Complexity: 377
• IUPAC Name: tert-butyl 6-bromo-1-oxo-3,4-dihydroisoquinoline-2-carboxylate
• InChI: InChI=1S/C14H16BrNO3/c1-14(2,3)19-13(18)16-7-6-9-8-10(15)4-5-11(9)12(16)17/h4-5,8H,6-7H2,1-3H3
• InChI Key: QDKMSQYSOZVXQB-UHFFFAOYSA-N
• Exact Mass: 325.03136
• Molecular Formula: C14H16BrNO3
• Molecular Weight: 326.19
• SMILES: CC(C)(C)OC(=O)N1CCC2=C(C1=O)C=CC(=C2)Br
• Topological: 46.6
• Monoisotopic Mass: 325.03136
• Synonyms: 1214900-33-0, tert-butyl 6-bromo-1-oxo-3,4-dihydroisoquinoline-2(1H)-carboxylate, tert-butyl 6-bromo-1-oxo-3,4-dihydroisoquinoline-2-carboxylate, QDKMSQYSOZVXQB-UHFFFAOYSA-N, MFCD28399182, SCHEMBL3309015, AKOS030623185, AS-50357, DB-214503, CS-0163164, O12139, t-Butyl 6-bromo-1-oxo-3,4-dihydroisoquinoline-2(1H)-carboxylate, Tert-butyl 6-bromo-3,4-dihydro-1-oxoisoquinoline-2(1h)-carboxylate, tert-butyl6-bromo-1-oxo-3,4-dihydroisoquinoline-2(1H)-carboxylate

Application

This compound serves as a key intermediate in the synthesis of pharmacologically active molecules, particularly in the development of kinase inhibitors and central nervous system (CNS) targeting agents. Its bromo-substituted dihydroisoquinoline core facilitates further functionalization via palladium-catalyzed cross-coupling reactions. Researchers also utilize it in the construction of fused heterocyclic systems for drug discovery programs. Its tert-butyl ester group offers selective deprotection opportunities for downstream derivatization.

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