tert-butyl 4-(8-aminoisoquinolin-5-yl)piperazine-1-carboxylate

• ChemBase ID: 116781
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: C(=O)(N1CCN(c2c3c(c(cc2)N)cncc3)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(c2c1ccnc2)N)OC(C)(C)C
• InChI: InChI=1S/C18H24N4O2/c1-18(2,3)24-17(23)22-10-8-21(9-11-22)16-5-4-15(19)14-12-20-7-6-13(14)16/h4-7,12H,8-11,19H2,1-3H3
• InChIKey: JHKLYRQPVMQZIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(8-aminoisoquinolin-5-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(8-aminoisoquinolin-5-yl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(8-amino-5-isoquinolinyl)-1-piperazinecarboxylate

Database IDs

• MDL Number: MFCD16631744
• PubChem SID: 162102343
• PubChem CID: 33679166

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8302916
• LogD (pH = 7.4): 1.5232252
• Log P: 1.7714328
• Molar Refractivity: 95.2308 cm^3
• Polarizability: 36.95633 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.728

Product Information

• Purity: 95+%