1-phenyl-2-(piperazin-1-yl)ethan-1-ol dihydrochloride

• ChemBase ID: 273312
• Molecular Formular: C12H20Cl2N2O
• Molecular Mass: 279.206
• Monoisotopic Mass: 278.09526863
• SMILES: N1(CC(c2ccccc2)O)CCNCC1.Cl.Cl
• Canonical SMILES: OC(c1ccccc1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H18N2O.2ClH/c15-12(11-4-2-1-3-5-11)10-14-8-6-13-7-9-14;;/h1-5,12-13,15H,6-10H2;2*1H
• InChIKey: OQSMSXVLJVZSAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-(piperazin-1-yl)ethan-1-ol dihydrochloride
• IUPAC Traditional name: 1-phenyl-2-(piperazin-1-yl)ethanol dihydrochloride
• Synonyms: 1-phenyl-2-(piperazin-1-yl)ethan-1-ol dihydrochloride

Database IDs

• MDL Number: MFCD18483321
• PubChem SID: 164329222
• PubChem CID: 53519951

CALCULATED PROPERTIES

• Acid pKa: 14.111464
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4453914
• LogD (pH = 7.4): -1.1087677
• Log P: 0.7483793
• Molar Refractivity: 61.3186 cm^3
• Polarizability: 24.328888 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 0.766

Product Information

• Purity: 95%