1-(2-methoxyphenoxy)-3-(piperazin-1-yl)propan-2-ol dihydrochloride

• ChemBase ID: 24070
• Molecular Formular: C14H24Cl2N2O3
• Molecular Mass: 339.25796
• Monoisotopic Mass: 338.116398
• SMILES: c1(c(cccc1)OC)OCC(CN1CCNCC1)O.Cl.Cl
• Canonical SMILES: COc1ccccc1OCC(CN1CCNCC1)O.Cl.Cl
• InChI: InChI=1S/C14H22N2O3.2ClH/c1-18-13-4-2-3-5-14(13)19-11-12(17)10-16-8-6-15-7-9-16;;/h2-5,12,15,17H,6-11H2,1H3;2*1H
• InChIKey: AHQSZWAUFWJKAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenoxy)-3-(piperazin-1-yl)propan-2-ol dihydrochloride
• IUPAC Traditional name: 1-(2-methoxyphenoxy)-3-(piperazin-1-yl)propan-2-ol dihydrochloride
• Synonyms: 1-(2-Methoxy-phenoxy)-3-piperazin-1-yl-propan-2-ol dihydrochloride

Database IDs

• MDL Number: MFCD08541993
• PubChem SID: 160987377
• PubChem CID: 18593271

CALCULATED PROPERTIES

• Acid pKa: 14.0787525
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6471515
• LogD (pH = 7.4): -1.321163
• Log P: 0.5102845
• Molar Refractivity: 73.7214 cm^3
• Polarizability: 29.358627 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false