tert-butyl 4-(isoquinolin-1-yl)piperazine-1-carboxylate

• ChemBase ID: 69139
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: N1(CCN(CC1)c1nccc2ccccc12)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1nccc2c1cccc2)OC(C)(C)C
• InChI: InChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-12-10-20(11-13-21)16-15-7-5-4-6-14(15)8-9-19-16/h4-9H,10-13H2,1-3H3
• InChIKey: WVMXGIDINZEYFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(isoquinolin-1-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(isoquinolin-1-yl)piperazine-1-carboxylate
• Synonyms: 1-Boc-4-Isoquinolin-1-yl-piperazine

Database IDs

• CAS Number: 205264-33-1
• MDL Number: MFCD18205975
• PubChem SID: 162034868
• PubChem CID: 54451864

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1360767
• LogD (pH = 7.4): 3.115381
• Log P: 3.1948164
• Molar Refractivity: 90.8439 cm^3
• Polarizability: 35.82352 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%