2-bromo-5-hydroxypyridine-4-carbaldehyde

• ChemBase ID: 814075
• Molecular Formular: C6H4BrNO2
• Molecular Mass: 202.00546
• Monoisotopic Mass: 200.94254037
• SMILES: c1(cc(ncc1O)Br)C=O
• Canonical SMILES: O=Cc1cc(Br)ncc1O
• InChI: InChI=1S/C6H4BrNO2/c7-6-1-4(3-9)5(10)2-8-6/h1-3,10H
• InChIKey: AECQZMXEHNJXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-hydroxypyridine-4-carbaldehyde
• IUPAC Traditional name: 2-bromo-5-hydroxypyridine-4-carbaldehyde
• Synonyms: 2-bromo-5-hydroxyisonicotinaldehyde

Database IDs

• CAS Number: 1196145-13-7

CALCULATED PROPERTIES

• Acid pKa: 7.1688995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7797889
• LogD (pH = 7.4): 1.3737907
• Log P: 1.7887851
• Molar Refractivity: 40.931 cm^3
• Polarizability: 15.023796 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%