2-bromo-5-methylpyridine-3-carbaldehyde

• ChemBase ID: 292452
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: O=Cc1c(Br)ncc(C)c1
• Canonical SMILES: O=Cc1cc(C)cnc1Br
• InChI: InChI=1S/C7H6BrNO/c1-5-2-6(4-10)7(8)9-3-5/h2-4H,1H3
• InChIKey: QLLFQJCGEWXUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methylpyridine-3-carbaldehyde
• IUPAC Traditional name: 2-bromo-5-methylpyridine-3-carbaldehyde
• Synonyms: 2-Bromo-5-methylnicotinaldehyde

Database IDs

• CAS Number: 1227577-73-2
• PubChem SID: 180677983
• PubChem CID: 70701053

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9557632
• LogD (pH = 7.4): 1.9557717
• Log P: 1.9557718
• Molar Refractivity: 43.9913 cm^3
• Polarizability: 16.039843 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%