tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate

• ChemBase ID: 66481
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: N1(CCN(CC1)c1ccc(cc1)[N+](=O)[O-])C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C15H21N3O4/c1-15(2,3)22-14(19)17-10-8-16(9-11-17)12-4-6-13(7-5-12)18(20)21/h4-7H,8-11H2,1-3H3
• InChIKey: MGYCIJUTYLUYJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate
• Synonyms: 1-Boc-4-(4-Nitrophenyl)piperazine

Database IDs

• CAS Number: 182618-86-6
• MDL Number: MFCD02187326
• PubChem SID: 162032219
• PubChem CID: 3380696

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7685385
• LogD (pH = 7.4): 2.7685385
• Log P: 2.7685385
• Molar Refractivity: 82.5576 cm^3
• Polarizability: 31.125608 Å^3
• Polar Surface Area: 75.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%