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

• ChemBase ID: 266590
• Molecular Formular: C7H18Cl2N2O
• Molecular Mass: 217.13662
• Monoisotopic Mass: 216.07961857
• SMILES: N1(CCCO)CCNCC1.Cl.Cl
• Canonical SMILES: OCCCN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C7H16N2O.2ClH/c10-7-1-4-9-5-2-8-3-6-9;;/h8,10H,1-7H2;2*1H
• InChIKey: VKJLOUPWISPINX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09991742
• PubChem SID: 164322500
• PubChem CID: 22460998

CALCULATED PROPERTIES

• Acid pKa: 15.933372
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.3219457
• LogD (pH = 7.4): -2.9653018
• Log P: -0.9759012
• Molar Refractivity: 41.9012 cm^3
• Polarizability: 16.56564 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): -0.591

Product Information

• Purity: 95%