4-bromo-2-methylpyridine-3-carbaldehyde

• ChemBase ID: 814687
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: c1(c(c(ncc1)C)C=O)Br
• Canonical SMILES: O=Cc1c(Br)ccnc1C
• InChI: InChI=1S/C7H6BrNO/c1-5-6(4-10)7(8)2-3-9-5/h2-4H,1H3
• InChIKey: MMGCKBATBGIKRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methylpyridine-3-carbaldehyde
• IUPAC Traditional name: 4-bromo-2-methylpyridine-3-carbaldehyde
• Synonyms: 4-bromo-2-methylnicotinaldehyde

Database IDs

• CAS Number: 1060805-93-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3609179
• LogD (pH = 7.4): 1.368106
• Log P: 1.3681985
• Molar Refractivity: 42.6994 cm^3
• Polarizability: 15.988368 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%