1-[(2,4,5-trimethoxyphenyl)methyl]piperazine hydrochloride

• ChemBase ID: 30292
• Molecular Formular: C14H23ClN2O3
• Molecular Mass: 302.79702
• Monoisotopic Mass: 302.13972029
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN1CCNCC1.Cl
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCNCC1)OC.Cl
• InChI: InChI=1S/C14H22N2O3.ClH/c1-17-12-9-14(19-3)13(18-2)8-11(12)10-16-6-4-15-5-7-16;/h8-9,15H,4-7,10H2,1-3H3;1H
• InChIKey: LVLMPTQSSWHYJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4,5-trimethoxyphenyl)methyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[(2,4,5-trimethoxyphenyl)methyl]piperazine hydrochloride
• Synonyms: 1-(2,4,5-Trimethoxy-benzyl)-piperazine hydrochloride

Database IDs

• MDL Number: MFCD11506430
• PubChem SID: 160993599
• PubChem CID: 46736385

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2158144
• LogD (pH = 7.4): -0.90142834
• Log P: 0.90570045
• Molar Refractivity: 74.7457 cm^3
• Polarizability: 29.40957 Å^3
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false