3-bromopyridine-2,4-diol

• ChemBase ID: 308566
• Molecular Formular: C5H4BrNO2
• Molecular Mass: 189.99476
• Monoisotopic Mass: 188.94254037
• SMILES: c1(c(nccc1O)O)Br
• Canonical SMILES: Brc1c(O)ccnc1O
• InChI: InChI=1S/C5H4BrNO2/c6-4-3(8)1-2-7-5(4)9/h1-2H,(H2,7,8,9)
• InChIKey: AZYBXXIHALNBIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopyridine-2,4-diol
• IUPAC Traditional name: 3-bromopyridine-2,4-diol
• Synonyms: 3-bromo-2,4-pyridinediol

Database IDs

• CAS Number: 80791-79-3
• MDL Number: MFCD00234044

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0404787
• LogD (pH = 7.4): -0.06255384
• Log P: 1.511653
• Molar Refractivity: 35.7992 cm^3
• Polarizability: 13.731948 Å^3
• Polar Surface Area: 53.35 Å^2