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

• ChemBase ID: 111914
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: CC(O)C(O)c1ccccn1
• Canonical SMILES: CC(C(c1ccccn1)O)O
• InChI: InChI=1S/C8H11NO2/c1-6(10)8(11)7-4-2-3-5-9-7/h2-6,8,10-11H,1H3
• InChIKey: UPLXVFJRSWFSLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106558
• PubChem CID: 44135694

CALCULATED PROPERTIES

• Acid pKa: 12.81938
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.034776345
• LogD (pH = 7.4): 0.0075536915
• Log P: 0.0081248125
• Molar Refractivity: 40.6512 cm^3
• Polarizability: 16.193583 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05221696

MP Biomedicals Rare Chemical collection