1-(6-bromo-4-hydroxypyridin-3-yl)ethan-1-one

• ChemBase ID: 801602
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: C(=O)(C)c1cnc(cc1O)Br
• Canonical SMILES: CC(=O)c1cnc(cc1O)Br
• InChI: InChI=1S/C7H6BrNO2/c1-4(10)5-3-9-7(8)2-6(5)11/h2-3H,1H3,(H,9,11)
• InChIKey: OIZAIGSXMUSBHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-bromo-4-hydroxypyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-bromo-4-hydroxypyridin-3-yl)ethanone
• Synonyms: 1-(6-BROMO-4-HYDROXYPYRIDIN-3-YL)ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 9.087806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.63382
• LogD (pH = 7.4): 1.6253105
• Log P: 1.6339302
• Molar Refractivity: 44.7498 cm^3
• Polarizability: 16.808842 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%