1-[(2,5-dimethoxyphenyl)methyl]piperazine hydrochloride

• ChemBase ID: 11207
• Molecular Formular: C13H21ClN2O2
• Molecular Mass: 272.77104
• Monoisotopic Mass: 272.1291556
• SMILES: c1c(CN2CCNCC2)c(ccc1OC)OC.Cl
• Canonical SMILES: COc1ccc(cc1CN1CCNCC1)OC.Cl
• InChI: InChI=1S/C13H20N2O2.ClH/c1-16-12-3-4-13(17-2)11(9-12)10-15-7-5-14-6-8-15;/h3-4,9,14H,5-8,10H2,1-2H3;1H
• InChIKey: UWSVJUWWZFXWEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,5-dimethoxyphenyl)methyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[(2,5-dimethoxyphenyl)methyl]piperazine hydrochloride
• Synonyms: 1-(2,5-Dimethoxy-benzyl)-piperazine hydrochloride; 1-(2,5-dimethoxybenzyl)piperazine hydrochloride

Database IDs

• CAS Number: 374897-99-1
• MDL Number: MFCD03093088
• PubChem SID: 160974514
• PubChem CID: 20849983

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0651567
• LogD (pH = 7.4): -0.74823916
• Log P: 1.0633717
• Molar Refractivity: 68.2825 cm^3
• Polarizability: 26.890873 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.883

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl