1-(4-methoxyphenoxy)-3-(piperazin-1-yl)propan-2-ol dihydrochloride

• ChemBase ID: 30709
• Molecular Formular: C14H24Cl2N2O3
• Molecular Mass: 339.25796
• Monoisotopic Mass: 338.116398
• SMILES: N1(CC(COc2ccc(cc2)OC)O)CCNCC1.Cl.Cl
• Canonical SMILES: COc1ccc(cc1)OCC(CN1CCNCC1)O.Cl.Cl
• InChI: InChI=1S/C14H22N2O3.2ClH/c1-18-13-2-4-14(5-3-13)19-11-12(17)10-16-8-6-15-7-9-16;;/h2-5,12,15,17H,6-11H2,1H3;2*1H
• InChIKey: ZADUTRKVQJSDQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenoxy)-3-(piperazin-1-yl)propan-2-ol dihydrochloride
• IUPAC Traditional name: 1-(4-methoxyphenoxy)-3-(piperazin-1-yl)propan-2-ol dihydrochloride
• Synonyms: 1-(4-Methoxy-phenoxy)-3-piperazin-1-yl-propan-2-ol dihydrochloride

Database IDs

• MDL Number: MFCD11506496
• PubChem SID: 160994016
• PubChem CID: 46736441

CALCULATED PROPERTIES

• Acid pKa: 14.078938
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.656685
• LogD (pH = 7.4): -1.3277253
• Log P: 0.5102845
• Molar Refractivity: 73.7214 cm^3
• Polarizability: 29.356192 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