2-bromo-6-methoxypyridine-3-carbaldehyde

• ChemBase ID: 813700
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1c(c(nc(c1)OC)Br)C=O
• Canonical SMILES: COc1ccc(c(n1)Br)C=O
• InChI: InChI=1S/C7H6BrNO2/c1-11-6-3-2-5(4-10)7(8)9-6/h2-4H,1H3
• InChIKey: RURXJGHWFLBUKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060810-41-4

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: 16.878748 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%