1-(2-nitrophenyl)-3-phenylpiperazine

• ChemBase ID: 22379
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: N1(CC(NCC1)c1ccccc1)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C16H17N3O2/c20-19(21)16-9-5-4-8-15(16)18-11-10-17-14(12-18)13-6-2-1-3-7-13/h1-9,14,17H,10-12H2
• InChIKey: LWSPEGPKBZXBMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrophenyl)-3-phenylpiperazine
• IUPAC Traditional name: 1-(2-nitrophenyl)-3-phenylpiperazine
• Synonyms: 1-(2-Nitro-phenyl)-3-phenyl-piperazine; 1-(2-Nitrophenyl)-3-phenylpiperazine; 1-(2-硝基苯基)-3-苯基哌嗪

Database IDs

• CAS Number: 904818-42-4
• EC Number: None
• MDL Number: MFCD07371418
• PubChem SID: 160985686
• PubChem CID: 16740872

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4904481
• LogD (pH = 7.4): 2.1745167
• Log P: 3.2695856
• Molar Refractivity: 81.8453 cm^3
• Polarizability: 31.078865 Å^3
• Polar Surface Area: 58.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%