1-(2-methoxy-5-nitrophenyl)piperazine

• ChemBase ID: 796019
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: C1CNCCN1c1c(ccc(c1)[N+](=O)[O-])OC
• Canonical SMILES: COc1ccc(cc1N1CCNCC1)[N+](=O)[O-]
• InChI: InChI=1S/C11H15N3O3/c1-17-11-3-2-9(14(15)16)8-10(11)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3
• InChIKey: HGXYVYNKYQZXMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-5-nitrophenyl)piperazine
• IUPAC Traditional name: 1-(2-methoxy-5-nitrophenyl)piperazine
• Synonyms: 1-(2-methoxy-5-nitrophenyl)piperazine

Database IDs

• CAS Number: 58315-37-0

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6344208
• LogD (pH = 7.4): -0.06871066
• Log P: 1.3276743
• Molar Refractivity: 64.0257 cm^3
• Polarizability: 24.043077 Å^3
• Polar Surface Area: 67.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%