ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate

• ChemBase ID: 40147
• Molecular Formular: C13H17N3O4
• Molecular Mass: 279.29178
• Monoisotopic Mass: 279.12190604
• SMILES: c1c(ccc(c1)N1CCN(CC1)C(=O)OCC)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H17N3O4/c1-2-20-13(17)15-9-7-14(8-10-15)11-3-5-12(6-4-11)16(18)19/h3-6H,2,7-10H2,1H3
• InChIKey: DRMNLUNMWNYMQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate
• Synonyms: Ethyl 4-(4-nitrophenyl)tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• CAS Number: 16154-60-2
• MDL Number: MFCD00415974
• PubChem SID: 162044910
• PubChem CID: 2933428

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.0713866
• LogD (pH = 7.4): 2.0713868
• Log P: 2.0713868
• Molar Refractivity: 74.5048 cm^3
• Polarizability: 27.46719 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%