1-(2-bromo-5-hydroxypyridin-4-yl)ethan-1-one

• ChemBase ID: 814226
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: C(=O)(C)c1cc(ncc1O)Br
• Canonical SMILES: Brc1ncc(c(c1)C(=O)C)O
• InChI: InChI=1S/C7H6BrNO2/c1-4(10)5-2-7(8)9-3-6(5)11/h2-3,11H,1H3
• InChIKey: PQJJPTARULSWAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196152-59-6

CALCULATED PROPERTIES

• Acid pKa: 7.9119954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6322899
• LogD (pH = 7.4): 1.5205593
• Log P: 1.6339302
• Molar Refractivity: 44.7498 cm^3
• Polarizability: 16.811666 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%