4-bromo-3-methoxypyridine-2-carbaldehyde

• ChemBase ID: 795920
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: n1c(c(c(cc1)Br)OC)C=O
• Canonical SMILES: COc1c(C=O)nccc1Br
• InChI: InChI=1S/C7H6BrNO2/c1-11-7-5(8)2-3-9-6(7)4-10/h2-4H,1H3
• InChIKey: GNHNIUNSQCXNNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methoxypyridine-2-carbaldehyde
• IUPAC Traditional name: 4-bromo-3-methoxypyridine-2-carbaldehyde
• Synonyms: 2-Pyridinecarboxaldehyde, 4-bromo-3-methoxy-

Database IDs

• CAS Number: 1289070-32-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7533039
• LogD (pH = 7.4): 1.7536952
• Log P: 1.7537003
• Molar Refractivity: 44.1859 cm^3
• Polarizability: 16.835041 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%