1-(5-ethylpyridin-2-yl)ethane-1,2-diol

• ChemBase ID: 180033
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: C(CO)(O)c1ccc(cn1)CC
• Canonical SMILES: OCC(c1ccc(cn1)CC)O
• InChI: InChI=1S/C9H13NO2/c1-2-7-3-4-8(10-5-7)9(12)6-11/h3-5,9,11-12H,2,6H2,1H3
• InChIKey: ZJVGMMAPYXDZNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethylpyridin-2-yl)ethane-1,2-diol
• IUPAC Traditional name: 1-(5-ethylpyridin-2-yl)ethane-1,2-diol
• Synonyms: 1-(5-Ethylpyridin-2-yl)ethane-1,2-diol

Database IDs

• CAS Number: 646519-83-7
• PubChem SID: 164235943
• PubChem CID: 23222245

CALCULATED PROPERTIES

• Acid pKa: 13.037541
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.436264
• LogD (pH = 7.4): 0.54789484
• Log P: 0.54953986
• Molar Refractivity: 45.8746 cm^3
• Polarizability: 17.954853 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true