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

• ChemBase ID: 66478
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: N1(CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-])C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H17N3O2/c1-13-6-8-14(9-7-13)10-11-2-4-12(5-3-11)15(16)17/h2-5H,6-10H2,1H3
• InChIKey: TZZWNVPIAQKNTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 70261-81-3
• MDL Number: MFCD00976866
• PubChem SID: 162032216
• PubChem CID: 677795

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8260133
• LogD (pH = 7.4): 0.94408715
• Log P: 1.7017463
• Molar Refractivity: 66.9713 cm^3
• Polarizability: 25.553568 Å^3
• Polar Surface Area: 49.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%