1,2-bis(pyridin-2-yl)ethane-1,2-diol

• ChemBase ID: 121853
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: C(C(c1ncccc1)O)(c1ncccc1)O
• Canonical SMILES: OC(C(c1ccccn1)O)c1ccccn1
• InChI: InChI=1S/C12H12N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8,11-12,15-16H
• InChIKey: HVIBJFDEUPZPPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(pyridin-2-yl)ethane-1,2-diol
• IUPAC Traditional name: 1,2-bis(pyridin-2-yl)ethane-1,2-diol
• Synonyms: 1,2-di(pyridin-2-yl)ethane-1,2-diol

Database IDs

• PubChem SID: 162216206
• PubChem CID: 95513

CALCULATED PROPERTIES

• Acid pKa: 12.282016
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.30820557
• LogD (pH = 7.4): 0.39066452
• Log P: 0.39177865
• Molar Refractivity: 57.9112 cm^3
• Polarizability: 23.038137 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true