1-[(2-methoxyphenyl)methyl]piperazine

• ChemBase ID: 25235
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: c1(CN2CCNCC2)c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNCC1
• InChI: InChI=1S/C12H18N2O/c1-15-12-5-3-2-4-11(12)10-14-8-6-13-7-9-14/h2-5,13H,6-10H2,1H3
• InChIKey: ODXQCAXQWUZKSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(2-methoxyphenyl)methyl]piperazine
• Synonyms: 1-[(2-methoxyphenyl)methyl]piperazine; 1-(2-Methoxybenzyl)piperazine

Database IDs

• CAS Number: 55037-81-5
• MDL Number: MFCD01860845
• PubChem SID: 160988542
• PubChem CID: 578192

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9335198
• LogD (pH = 7.4): -0.60777354
• Log P: 1.221043
• Molar Refractivity: 61.8193 cm^3
• Polarizability: 24.388721 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.794

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%