1-(4-methoxy-3-nitrophenyl)-4-methylpiperazine

• ChemBase ID: 299388
• Molecular Formular: C12H17N3O3
• Molecular Mass: 251.28168
• Monoisotopic Mass: 251.12699142
• SMILES: COc1c(cc(cc1)N1CCN(CC1)C)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])N1CCN(CC1)C
• InChI: InChI=1S/C12H17N3O3/c1-13-5-7-14(8-6-13)10-3-4-12(18-2)11(9-10)15(16)17/h3-4,9H,5-8H2,1-2H3
• InChIKey: XHYHNDLFYCMLQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxy-3-nitrophenyl)-4-methylpiperazine
• IUPAC Traditional name: 1-(4-methoxy-3-nitrophenyl)-4-methylpiperazine
• Synonyms: 1-(4-Methoxy-3-nitrophenyl)-4-methylpiperazine

Database IDs

• MDL Number: MFCD20265391
• PubChem SID: 180684919
• PubChem CID: 59441886

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.26719916
• LogD (pH = 7.4): 1.3644385
• Log P: 1.7107222
• Molar Refractivity: 69.3204 cm^3
• Polarizability: 25.877068 Å^3
• Polar Surface Area: 58.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%