1-(5-hydroxy-2-methoxypyridin-4-yl)ethan-1-one

• ChemBase ID: 814078
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(=O)(C)c1cc(ncc1O)OC
• Canonical SMILES: COc1ncc(c(c1)C(=O)C)O
• InChI: InChI=1S/C8H9NO3/c1-5(10)6-3-8(12-2)9-4-7(6)11/h3-4,11H,1-2H3
• InChIKey: PBHOCSSVEUVULA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-hydroxy-2-methoxypyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-hydroxy-2-methoxypyridin-4-yl)ethanone
• Synonyms: 1-(5-hydroxy-2-methoxypyridin-4-yl)ethanone

Database IDs

• CAS Number: 1196145-09-1

CALCULATED PROPERTIES

• Acid pKa: 8.880512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0962465
• LogD (pH = 7.4): 1.082611
• Log P: 1.0964419
• Molar Refractivity: 43.0615 cm^3
• Polarizability: 16.341795 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%