3-bromo-6-methoxypyridine-2-carbaldehyde

• ChemBase ID: 292500
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: COc1nc(C=O)c(Br)cc1
• Canonical SMILES: COc1ccc(c(n1)C=O)Br
• InChI: InChI=1S/C7H6BrNO2/c1-11-7-3-2-5(8)6(4-10)9-7/h2-4H,1H3
• InChIKey: DIEXLHDCCJFFON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 269058-49-3
• PubChem SID: 180678031
• PubChem CID: 11074794

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.348157
• LogD (pH = 7.4): 2.3481576
• Log P: 2.3481576
• Molar Refractivity: 44.4994 cm^3
• Polarizability: 16.835808 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%