3-bromo-6-methylpyridine-2-carbaldehyde

• ChemBase ID: 813680
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: c1cc(nc(c1Br)C=O)C
• Canonical SMILES: O=Cc1nc(C)ccc1Br
• InChI: InChI=1S/C7H6BrNO/c1-5-2-3-6(8)7(4-10)9-5/h2-4H,1H3
• InChIKey: WWZJZJNCDFQHHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-methylpyridine-2-carbaldehyde
• IUPAC Traditional name: 3-bromo-6-methylpyridine-2-carbaldehyde
• Synonyms: 3-bromo-6-methylpicolinaldehyde

Database IDs

• CAS Number: 1060810-14-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0419645
• LogD (pH = 7.4): 2.0427318
• Log P: 2.0427415
• Molar Refractivity: 42.3142 cm^3
• Polarizability: 15.996178 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%