5-bromo-4-methylpyridine-2-carbaldehyde

• ChemBase ID: 807320
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: n1c(cc(c(c1)Br)C)C=O
• Canonical SMILES: O=Cc1ncc(c(c1)C)Br
• InChI: InChI=1S/C7H6BrNO/c1-5-2-6(4-10)9-3-7(5)8/h2-4H,1H3
• InChIKey: PKKXSXWOKVKYOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methylpyridine-2-carbaldehyde
• IUPAC Traditional name: 5-bromo-4-methylpyridine-2-carbaldehyde
• Synonyms: 5-BROMO-4-METHYL-2-PYRIDINECARBOXALDEHYDE

Database IDs

• CAS Number: 886364-94-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4241455
• LogD (pH = 7.4): 2.4247847
• Log P: 2.4247928
• Molar Refractivity: 42.7639 cm^3
• Polarizability: 15.993262 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%