5-bromo-6-methoxypyridine-3-carbaldehyde

• ChemBase ID: 65728
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(cc(cnc1OC)C=O)Br
• Canonical SMILES: COc1ncc(cc1Br)C=O
• InChI: InChI=1S/C7H6BrNO2/c1-11-7-6(8)2-5(4-10)3-9-7/h2-4H,1H3
• InChIKey: VLMXWVKBXMBEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-methoxypyridine-3-carbaldehyde
• IUPAC Traditional name: 5-bromo-6-methoxypyridine-3-carbaldehyde
• Synonyms: 5-Bromo-6-methoxynicotinaldehyde

Database IDs

• CAS Number: 65873-73-6
• MDL Number: MFCD16606522
• PubChem SID: 162031467
• PubChem CID: 12392416

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6736132
• LogD (pH = 7.4): 1.6736146
• Log P: 1.6736146
• Molar Refractivity: 44.8846 cm^3
• Polarizability: 16.835789 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%