6-bromo-4-methoxypyridine-2-carbaldehyde

• ChemBase ID: 815085
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(cc(nc(c1)C=O)Br)OC
• Canonical SMILES: COc1cc(C=O)nc(c1)Br
• InChI: InChI=1S/C7H6BrNO2/c1-11-6-2-5(4-10)9-7(8)3-6/h2-4H,1H3
• InChIKey: GZOHBYGYRBYGKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-methoxypyridine-2-carbaldehyde
• IUPAC Traditional name: 6-bromo-4-methoxypyridine-2-carbaldehyde
• Synonyms: 6-bromo-4-methoxypicolinaldehyde

Database IDs

• CAS Number: 1060805-07-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9591925
• LogD (pH = 7.4): 1.9592218
• Log P: 1.9592222
• Molar Refractivity: 45.0281 cm^3
• Polarizability: 16.875504 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%