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

• ChemBase ID: 44701
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: C1CN(CCN1)c1cc(c(cc1)[N+](=O)[O-])OC
• Canonical SMILES: COc1cc(ccc1[N+](=O)[O-])N1CCNCC1
• InChI: InChI=1S/C11H15N3O3/c1-17-11-8-9(2-3-10(11)14(15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3
• InChIKey: HPFKHBWFRKOXLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00546013
• PubChem SID: 162049464
• PubChem CID: 3967409

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6498002
• LogD (pH = 7.4): -0.10002415
• Log P: 1.3276743
• Molar Refractivity: 65.0299 cm^3
• Polarizability: 24.044548 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142 °C; 140-142°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%