3-methyl-1-(2-nitrophenyl)piperazine

• ChemBase ID: 22375
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: N1(CC(NCC1)C)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: CC1NCCN(C1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H15N3O2/c1-9-8-13(7-6-12-9)10-4-2-3-5-11(10)14(15)16/h2-5,9,12H,6-8H2,1H3
• InChIKey: JLCKZYKOWUVIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(2-nitrophenyl)piperazine
• IUPAC Traditional name: 3-methyl-1-(2-nitrophenyl)piperazine
• Synonyms: 3-Methyl-1-(2-nitrophenyl)piperazine; 3-Methyl-1-(2-nitro-phenyl)-piperazine; 3-methyl-1-(2-nitrophenyl)piperazine; 3-甲基-1-(2-硝基-苯基)哌嗪

Database IDs

• CAS Number: 398470-53-6
• MDL Number: MFCD00448002
• PubChem SID: 160985682
• PubChem CID: 2833123

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0859942
• LogD (pH = 7.4): 0.45217347
• Log P: 1.9019206
• Molar Refractivity: 61.9813 cm^3
• Polarizability: 23.340015 Å^3
• Polar Surface Area: 58.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5876

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%; 97%