1-methyl-4-(4-nitrophenyl)piperazine

• ChemBase ID: 39635
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: c1(ccc(cc1)N1CCN(CC1)C)[N+](=O)[O-]
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H15N3O2/c1-12-6-8-13(9-7-12)10-2-4-11(5-3-10)14(15)16/h2-5H,6-9H2,1H3
• InChIKey: GZNDUKANJZIZOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(4-nitrophenyl)piperazine
• IUPAC Traditional name: 1-methyl-4-(4-nitrophenyl)piperazine
• Synonyms: 1-Methyl-4-(4-nitrophenyl)piperazine

Database IDs

• CAS Number: 16155-03-6
• MDL Number: MFCD00101003
• PubChem SID: 161002942
• PubChem CID: 2825198

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.18121484
• LogD (pH = 7.4): 1.479442
• Log P: 1.8683934
• Molar Refractivity: 62.8572 cm^3
• Polarizability: 23.33713 Å^3
• Polar Surface Area: 49.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111 °C; 109-111°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%