1-(3-methyl-4-nitrophenyl)piperazine

• ChemBase ID: 21998
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: c1c(c(cc(c1)N1CCNCC1)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C)N1CCNCC1
• InChI: InChI=1S/C11H15N3O2/c1-9-8-10(2-3-11(9)14(15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3
• InChIKey: GVXFGLBTILOVGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-4-nitrophenyl)piperazine
• IUPAC Traditional name: 1-(3-methyl-4-nitrophenyl)piperazine
• Synonyms: 1-(3-Methyl-4-nitrophenyl)piperazine

Database IDs

• CAS Number: 192441-84-2
• MDL Number: MFCD08692413
• PubChem SID: 160985305
• PubChem CID: 15305943

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9856596
• LogD (pH = 7.4): 0.55646175
• Log P: 1.9987669
• Molar Refractivity: 63.6079 cm^3
• Polarizability: 23.263601 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-104°C; 104 - 106 °C

Safety Information

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

Product Information

• Purity: >95%