6-bromo-2-methoxypyridine-3-carbaldehyde

• ChemBase ID: 814744
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1c(c(nc(c1)Br)OC)C=O
• Canonical SMILES: COc1nc(Br)ccc1C=O
• InChI: InChI=1S/C7H6BrNO2/c1-11-7-5(4-10)2-3-6(8)9-7/h2-4H,1H3
• InChIKey: KGRFLECKNDNCHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methoxypyridine-3-carbaldehyde
• IUPAC Traditional name: 6-bromo-2-methoxypyridine-3-carbaldehyde
• Synonyms: 6-bromo-2-methoxynicotinaldehyde

Database IDs

• CAS Number: 58819-88-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8791366
• LogD (pH = 7.4): 1.8791367
• Log P: 1.8791367
• Molar Refractivity: 45.7268 cm^3
• Polarizability: 16.878185 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%