Description

Tert-butyl 4-(isoquinolin-5-yl)piperazine-1-carboxylate (CAS No. 444620-69-3) is a high-purity organic compound with the molecular formula C₁₈H₂₃N₃O₂. This specialized chemical features a piperazine core modified with a tert-butyl carboxylate group and an isoquinoline moiety, making it a valuable intermediate in pharmaceutical and medicinal chemistry research. The compound is supplied as a solid with >95% purity (HPLC) and is characterized by rigorous QC protocols including ¹H NMR, ¹³C NMR, and mass spectrometry. Ideal for drug discovery applications, this building block is particularly useful for developing kinase inhibitors and CNS-active compounds. The product is packaged under inert atmosphere in amber glass vials to ensure stability and is shipped with a comprehensive Certificate of Analysis.

Properties

• CAS Number: 444620-69-3
• Complexity: 413
• IUPAC Name: tert-butyl 4-(5-isoquinolyl)piperazine-1-carboxylate
• InChI: InChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-11-9-20(10-12-21)16-6-4-5-14-13-19-8-7-15(14)16/h4-8,13H,9-12H2,1-3H3
• InChI Key: NHFVAONVLCETEV-UHFFFAOYSA-N
• Exact Mass: 313.17902698
• Molecular Formula: C18H23N3O2
• Molecular Weight: 313.4
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=CC3=C2C=CN=C3
• Topological: 45.7
• Monoisotopic Mass: 313.17902698
• Synonyms: 444620-69-3, tert-butyl 4-(isoquinolin-5-yl)piperazine-1-carboxylate, tert-Butyl-4-(isoquinolin-5-yl)piperazine-1-carboxylate, tert-butyl 4-isoquinolin-5-ylpiperazine-1-carboxylate, MFCD12912144, tert-butyl4-(isoquinolin-5-yl)piperazine-1-carboxylate, SCHEMBL2416196, DTXSID60610482, NHFVAONVLCETEV-UHFFFAOYSA-N, AKOS015841646, DB-070559, CS-0060949, W17057, 5-(4-t-butyloxycarbonylpiperazin-1-yl)isoquinoline, t-Butyl 4-(isoquinolin-5-yl)piperazine-1-carboxylate, 4-Isoquinolin-5-yl-piperazine-1-carboxylic acid tert-butyl ester, 4-isoquinoline-5-yl-piperazine-1-carboxylic acid tert-butyl ester, 1-Piperazinecarboxylicacid,4-(5-isoquinolinyl)-,1,1-dimethylethyl ester

Application

This compound serves as a key synthetic intermediate in the development of bioactive molecules targeting neurological disorders and cancer pathways. Researchers utilize its piperazine-isoquinoline scaffold for designing potent kinase inhibitors and GPCR modulators. The tert-BOC protecting group enables further functionalization in multi-step synthetic routes. Particularly valuable for structure-activity relationship studies in medicinal chemistry programs.

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