1-[(2-methoxyphenyl)methyl]piperazine hydrochloride

• ChemBase ID: 11143
• Molecular Formular: C12H19ClN2O
• Molecular Mass: 242.74506
• Monoisotopic Mass: 242.11859092
• SMILES: C1NCCN(C1)Cc1c(cccc1)OC.Cl
• Canonical SMILES: COc1ccccc1CN1CCNCC1.Cl
• InChI: InChI=1S/C12H18N2O.ClH/c1-15-12-5-3-2-4-11(12)10-14-8-6-13-7-9-14;/h2-5,13H,6-10H2,1H3;1H
• InChIKey: JOFJCFSMTNJALX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxyphenyl)methyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[(2-methoxyphenyl)methyl]piperazine hydrochloride
• Synonyms: 1-(2-Methoxy-benzyl)-piperazine hydrochloride

Database IDs

• MDL Number: MFCD06800908
• PubChem SID: 160974450
• PubChem CID: 45074754

CALCULATED PROPERTIES

• 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
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9335198

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false