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

• ChemBase ID: 116875
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: [N+](=O)(c1c2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)cc1)ccnc2)[O-]
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(c2c1ccnc2)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C18H22N4O4/c1-18(2,3)26-17(23)21-10-8-20(9-11-21)15-4-5-16(22(24)25)14-12-19-7-6-13(14)15/h4-7,12H,8-11H2,1-3H3
• InChIKey: WQENZHTVBYJZGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(8-nitroisoquinolin-5-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(8-nitroisoquinolin-5-yl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(8-nitroisoquinolin-5-yl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD09399434
• PubChem SID: 162101816
• PubChem CID: 17482533

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5398886
• LogD (pH = 7.4): 2.540337
• Log P: 2.5403428
• Molar Refractivity: 97.8551 cm^3
• Polarizability: 37.699852 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.335

Product Information

• Purity: 95+%