2-bromo-4-methoxypyridine-3-carbaldehyde

• ChemBase ID: 815087
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(c(c(ncc1)Br)C=O)OC
• Canonical SMILES: COc1ccnc(c1C=O)Br
• InChI: InChI=1S/C7H6BrNO2/c1-11-6-2-3-9-7(8)5(6)4-10/h2-4H,1H3
• InChIKey: DAYRBUYSQXDFQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060805-12-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.284572
• LogD (pH = 7.4): 1.2846777
• Log P: 1.284679
• Molar Refractivity: 45.4133 cm^3
• Polarizability: 16.875357 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%