4-bromo-2-methoxypyridine-3-carbaldehyde

• ChemBase ID: 814745
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(c(c(ncc1)OC)C=O)Br
• Canonical SMILES: COc1nccc(c1C=O)Br
• InChI: InChI=1S/C7H6BrNO2/c1-11-7-5(4-10)6(8)2-3-9-7/h2-4H,1H3
• InChIKey: FOXOFDINDZCXJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methoxypyridine-3-carbaldehyde
• IUPAC Traditional name: 4-bromo-2-methoxypyridine-3-carbaldehyde
• Synonyms: 4-bromo-2-methoxynicotinaldehyde

Database IDs

• CAS Number: 1060806-59-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.673605
• LogD (pH = 7.4): 1.6736145
• Log P: 1.6736146
• Molar Refractivity: 44.8846 cm^3
• Polarizability: 16.829433 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%