2-bromo-5-methylpyridine-3-carboxylic acid

• ChemBase ID: 292449
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: Cc1cc(C(=O)O)c(Br)nc1
• Canonical SMILES: Cc1cnc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C7H6BrNO2/c1-4-2-5(7(10)11)6(8)9-3-4/h2-3H,1H3,(H,10,11)
• InChIKey: VUHNQAPNIYGXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-bromo-5-methylpyridine-3-carboxylic acid
• Synonyms: 2-Bromo-5-methylnicotinic acid

Database IDs

• CAS Number: 65996-06-7
• PubChem SID: 180677980
• PubChem CID: 12919732

CALCULATED PROPERTIES

• Acid pKa: 3.621689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.025553605
• LogD (pH = 7.4): -1.4348148
• Log P: 1.9008523
• Molar Refractivity: 44.6635 cm^3
• Polarizability: 16.59314 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%