1,2-bis(pyridin-4-yl)ethane-1,2-diol

• ChemBase ID: 60298
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1cc(ccn1)C(C(c1ccncc1)O)O
• Canonical SMILES: OC(C(c1ccncc1)O)c1ccncc1
• InChI: InChI=1S/C12H12N2O2/c15-11(9-1-5-13-6-2-9)12(16)10-3-7-14-8-4-10/h1-8,11-12,15-16H
• InChIKey: DHKSJSQSVHHBPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(pyridin-4-yl)ethane-1,2-diol
• IUPAC Traditional name: 1,2-bis(pyridin-4-yl)ethane-1,2-diol
• Synonyms: 1,2-Dipyridin-4-ylethane-1,2-diol

Database IDs

• CAS Number: 6950-04-5
• MDL Number: MFCD00068335
• PubChem SID: 162026039
• PubChem CID: 95639

CALCULATED PROPERTIES

• Acid pKa: 12.89863
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27994353
• LogD (pH = 7.4): -0.07853145
• Log P: -0.07554356
• Molar Refractivity: 58.8054 cm^3
• Polarizability: 23.034937 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false