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

• ChemBase ID: 44623
• Molecular Formular: C16H21N3O5
• Molecular Mass: 335.35504
• Monoisotopic Mass: 335.14812079
• SMILES: c1cc(c(cc1[N+](=O)[O-])C=O)N1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1cc(ccc1N1CCN(CC1)C(=O)OC(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C16H21N3O5/c1-16(2,3)24-15(21)18-8-6-17(7-9-18)14-5-4-13(19(22)23)10-12(14)11-20/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: PYEZKRCRVDWREL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-formyl-4-nitrophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-formyl-4-nitrophenyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-formyl-4-nitrophenyl)tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• MDL Number: MFCD09972259
• PubChem SID: 162049386
• PubChem CID: 25918712

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.481041
• LogD (pH = 7.4): 2.481041
• Log P: 2.481041
• Molar Refractivity: 90.1458 cm^3
• Polarizability: 33.061043 Å^3
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147 °C; 145-147°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%