6-bromo-4-methoxypyridine-3-carbaldehyde

• ChemBase ID: 815086
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(c(cnc(c1)Br)C=O)OC
• Canonical SMILES: COc1cc(Br)ncc1C=O
• InChI: InChI=1S/C7H6BrNO2/c1-11-6-2-7(8)9-3-5(6)4-10/h2-4H,1H3
• InChIKey: WYSGXYWUOUSESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-methoxypyridine-3-carbaldehyde
• IUPAC Traditional name: 6-bromo-4-methoxypyridine-3-carbaldehyde
• Synonyms: 6-bromo-4-methoxynicotinaldehyde

Database IDs

• CAS Number: 1060805-10-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2845831
• LogD (pH = 7.4): 1.2846779
• Log P: 1.284679
• Molar Refractivity: 45.4133 cm^3
• Polarizability: 16.872675 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%