2-bromo-6-methylpyridine-3-carbaldehyde

• ChemBase ID: 804487
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: n1c(c(ccc1C)C=O)Br
• Canonical SMILES: Cc1ccc(c(n1)Br)C=O
• InChI: InChI=1S/C7H6BrNO/c1-5-2-3-6(4-10)7(8)9-5/h2-4H,1H3
• InChIKey: MQSSRBWNPRWQRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-methylpyridine-3-carbaldehyde
• IUPAC Traditional name: 2-bromo-6-methylpyridine-3-carbaldehyde
• Synonyms: 2-BROMO-6-METHYLPYRIDINE-3-CARBOXALDEHYDE

Database IDs

• CAS Number: 853179-74-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5737052
• LogD (pH = 7.4): 1.5737203
• Log P: 1.5737206
• Molar Refractivity: 43.5416 cm^3
• Polarizability: 16.039888 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%