tert-butyl 4-(5-nitroquinolin-6-yl)piperazine-1-carboxylate

• ChemBase ID: 290467
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: O=C(N1CCN(c2ccc3ncccc3c2[N+](=O)[O-])CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc2c(c1[N+](=O)[O-])cccn2)OC(C)(C)C
• InChI: InChI=1S/C18H22N4O4/c1-18(2,3)26-17(23)21-11-9-20(10-12-21)15-7-6-14-13(5-4-8-19-14)16(15)22(24)25/h4-8H,9-12H2,1-3H3
• InChIKey: DOLJWBADJZUQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-nitroquinolin-6-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-nitroquinolin-6-yl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(5-nitroquinolin-6-yl)piperazine-1-carboxylate

Database IDs

• CAS Number: 1133115-87-3
• PubChem SID: 180675998
• PubChem CID: 45901230

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9259095
• LogD (pH = 7.4): 2.9261897
• Log P: 2.9261932
• Molar Refractivity: 96.4789 cm^3
• Polarizability: 37.70403 Å^3
• Polar Surface Area: 88.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%