1-[(2,4-dimethoxyphenyl)methyl]piperazine hydrochloride

• ChemBase ID: 11513
• Molecular Formular: C13H21ClN2O2
• Molecular Mass: 272.77104
• Monoisotopic Mass: 272.1291556
• SMILES: C1NCCN(C1)Cc1c(cc(cc1)OC)OC.Cl
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNCC1.Cl
• InChI: InChI=1S/C13H20N2O2.ClH/c1-16-12-4-3-11(13(9-12)17-2)10-15-7-5-14-6-8-15;/h3-4,9,14H,5-8,10H2,1-2H3;1H
• InChIKey: PGGVTZYLHRRXRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dimethoxyphenyl)methyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[(2,4-dimethoxyphenyl)methyl]piperazine hydrochloride
• Synonyms: 1-(2,4-Dimethoxy-benzyl)-piperazine hydrochloride

Database IDs

• CAS Number: 1185292-95-8
• MDL Number: MFCD06800585
• PubChem SID: 160974820
• PubChem CID: 45074763

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0669312
• LogD (pH = 7.4): -0.7493834
• Log P: 1.0633717
• Molar Refractivity: 68.2825 cm^3
• Polarizability: 26.891792 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false