2-(pyridin-2-yl)propane-1,3-diol

• ChemBase ID: 244120
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: C(c1ncccc1)(CO)CO
• Canonical SMILES: OCC(c1ccccn1)CO
• InChI: InChI=1S/C8H11NO2/c10-5-7(6-11)8-3-1-2-4-9-8/h1-4,7,10-11H,5-6H2
• InChIKey: JGXRFQKRGPKWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)propane-1,3-diol
• IUPAC Traditional name: 2-(pyridin-2-yl)propane-1,3-diol
• Synonyms: 2-(pyridin-2-yl)propane-1,3-diol

Database IDs

• MDL Number: MFCD00129041
• PubChem SID: 164300030
• PubChem CID: 365651

CALCULATED PROPERTIES

• Acid pKa: 14.829349
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.49535525
• LogD (pH = 7.4): -0.431953
• Log P: -0.43107662
• Molar Refractivity: 41.2434 cm^3
• Polarizability: 16.120653 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.096

Product Information

• Purity: 95%