tert-butyl 4-(2-nitrophenyl)piperazine-1-carboxylate

• ChemBase ID: 806528
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)c1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1[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)12-6-4-5-7-13(12)18(20)21/h4-7H,8-11H2,1-3H3
• InChIKey: GTGIZVUOLBRDAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-nitrophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-nitrophenyl)piperazine-1-carboxylate
• Synonyms: 1-BOC-4-(2-NITROPHENYL)PIPERAZINE

Database IDs

• CAS Number: 170017-73-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.768538
• LogD (pH = 7.4): 2.7685385
• Log P: 2.7685385
• Molar Refractivity: 82.5576 cm^3
• Polarizability: 31.128445 Å^3
• Polar Surface Area: 75.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%