6-bromo-3-methoxypyridine-2-carbaldehyde

• ChemBase ID: 289275
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: O=Cc1nc(Br)ccc1OC
• Canonical SMILES: COc1ccc(nc1C=O)Br
• InChI: InChI=1S/C7H6BrNO2/c1-11-6-2-3-7(8)9-5(6)4-10/h2-4H,1H3
• InChIKey: ATJHFXRPMHJWAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-methoxypyridine-2-carbaldehyde
• IUPAC Traditional name: 6-bromo-3-methoxypyridine-2-carbaldehyde
• Synonyms: 6-Bromo-3-methoxypicolinaldehyde

Database IDs

• CAS Number: 945954-95-0
• MDL Number: MFCD18261835
• PubChem SID: 180674806
• PubChem CID: 70700415

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9592211
• LogD (pH = 7.4): 1.9592222
• Log P: 1.9592222
• Molar Refractivity: 45.0281 cm^3
• Polarizability: 16.879503 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%