1-(5-hydroxypyridin-2-yl)ethan-1-one

• ChemBase ID: 287737
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: CC(=O)c1ncc(O)cc1
• Canonical SMILES: Oc1ccc(nc1)C(=O)C
• InChI: InChI=1S/C7H7NO2/c1-5(9)7-3-2-6(10)4-8-7/h2-4,10H,1H3
• InChIKey: WESGRMTVUPBJHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-hydroxypyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-hydroxypyridin-2-yl)ethanone
• Synonyms: 1-(5-Hydroxypyridin-2-yl)ethanone

Database IDs

• CAS Number: 67310-56-9
• MDL Number: MFCD10697710
• PubChem SID: 180673268
• PubChem CID: 12416231

CALCULATED PROPERTIES

• Acid pKa: 7.1225357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38484567
• LogD (pH = 7.4): -0.04951593
• Log P: 0.3955059
• Molar Refractivity: 35.9128 cm^3
• Polarizability: 13.793776 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%