6-bromo-5-methylpyridine-3-carbaldehyde

• ChemBase ID: 289239
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: O=Cc1cnc(Br)c(C)c1
• Canonical SMILES: O=Cc1cnc(c(c1)C)Br
• InChI: InChI=1S/C7H6BrNO/c1-5-2-6(4-10)3-9-7(5)8/h2-4H,1H3
• InChIKey: GLUTVVKVSPUTKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-methylpyridine-3-carbaldehyde
• IUPAC Traditional name: 6-bromo-5-methylpyridine-3-carbaldehyde
• Synonyms: 6-Bromo-5-methylnicotinaldehyde

Database IDs

• CAS Number: 885167-81-7
• MDL Number: MFCD08277302
• PubChem SID: 180674770
• PubChem CID: 44754884

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9557643
• LogD (pH = 7.4): 1.9557717
• Log P: 1.9557718
• Molar Refractivity: 43.9913 cm^3
• Polarizability: 16.038506 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%