2-[2-(piperazin-1-yl)ethoxy]ethan-1-ol dihydrochloride

• ChemBase ID: 290206
• Molecular Formular: C8H20Cl2N2O2
• Molecular Mass: 247.1626
• Monoisotopic Mass: 246.09018325
• SMILES: OCCOCCN1CCNCC1.Cl.Cl
• Canonical SMILES: OCCOCCN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C8H18N2O2.2ClH/c11-6-8-12-7-5-10-3-1-9-2-4-10;;/h9,11H,1-8H2;2*1H
• InChIKey: JCYZKOJFYMJJTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(piperazin-1-yl)ethoxy]ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-[2-(piperazin-1-yl)ethoxy]ethanol dihydrochloride
• Synonyms: 2-(2-(Piperazin-1-yl)ethoxy)ethanol dihydrochloride

Database IDs

• CAS Number: 85293-16-9
• PubChem SID: 180675737
• PubChem CID: 3020606

CALCULATED PROPERTIES

• Acid pKa: 15.121228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.267113
• LogD (pH = 7.4): -2.9331048
• Log P: -1.0828364
• Molar Refractivity: 48.0793 cm^3
• Polarizability: 19.106642 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%