6-bromo-4-hydroxypyridine-3-carbaldehyde

• ChemBase ID: 801603
• Molecular Formular: C6H4BrNO2
• Molecular Mass: 202.00546
• Monoisotopic Mass: 200.94254037
• SMILES: c1(c(cnc(c1)Br)C=O)O
• Canonical SMILES: Oc1cc(Br)ncc1C=O
• InChI: InChI=1S/C6H4BrNO2/c7-6-1-5(10)4(3-9)2-8-6/h1-3H,(H,8,10)
• InChIKey: JLXOSEHJPIAHNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-hydroxypyridine-3-carbaldehyde
• IUPAC Traditional name: 6-bromo-4-hydroxypyridine-3-carbaldehyde
• Synonyms: 6-BROMO-4-HYDROXYNICOTINALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 8.346919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.788181
• LogD (pH = 7.4): 1.7433915
• Log P: 1.7887851
• Molar Refractivity: 40.931 cm^3
• Polarizability: 15.021064 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%