1-[(2-methoxy-5-methylphenyl)methyl]piperazine dihydrochloride

• ChemBase ID: 249790
• Molecular Formular: C13H22Cl2N2O
• Molecular Mass: 293.23258
• Monoisotopic Mass: 292.11091869
• SMILES: c1(CN2CCNCC2)c(ccc(c1)C)OC.Cl.Cl
• Canonical SMILES: COc1ccc(cc1CN1CCNCC1)C.Cl.Cl
• InChI: InChI=1S/C13H20N2O.2ClH/c1-11-3-4-13(16-2)12(9-11)10-15-7-5-14-6-8-15;;/h3-4,9,14H,5-8,10H2,1-2H3;2*1H
• InChIKey: VQRYONVFRSYHFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxy-5-methylphenyl)methyl]piperazine dihydrochloride
• IUPAC Traditional name: 1-[(2-methoxy-5-methylphenyl)methyl]piperazine dihydrochloride
• Synonyms: 1-(2-methoxy-5-methylbenzyl)piperazine dihydrochloride

Database IDs

• MDL Number: MFCD07325233
• PubChem SID: 164305700
• PubChem CID: 16249169

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4230748
• LogD (pH = 7.4): -0.09637782
• Log P: 1.7344644
• Molar Refractivity: 66.8605 cm^3
• Polarizability: 26.154348 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.293

Product Information

• Purity: 95%
• Salt Data: 2HCl