1-(4-hydroxy-6-methoxypyridin-3-yl)ethan-1-one

• ChemBase ID: 801601
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(=O)(C)c1cnc(cc1O)OC
• Canonical SMILES: COc1ncc(c(c1)O)C(=O)C
• InChI: InChI=1S/C8H9NO3/c1-5(10)6-4-9-8(12-2)3-7(6)11/h3-4H,1-2H3,(H,9,11)
• InChIKey: PAAKNWSTSZLWTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxy-6-methoxypyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-hydroxy-6-methoxypyridin-3-yl)ethanone
• Synonyms: 1-(4-HYDROXY-6-METHOXYPYRIDIN-3-YL)ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 9.699768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0963987
• LogD (pH = 7.4): 1.0943182
• Log P: 1.0964419
• Molar Refractivity: 43.0615 cm^3
• Polarizability: 16.338688 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%