2-bromo-6-methylpyridine-4-carboxylic acid

• ChemBase ID: 814688
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: OC(=O)c1cc(nc(c1)C)Br
• Canonical SMILES: Cc1nc(Br)cc(c1)C(=O)O
• InChI: InChI=1S/C7H6BrNO2/c1-4-2-5(7(10)11)3-6(8)9-4/h2-3H,1H3,(H,10,11)
• InChIKey: QGZZJQDQHFJUHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-methylpyridine-4-carboxylic acid
• IUPAC Traditional name: 2-bromo-6-methylpyridine-4-carboxylic acid
• Synonyms: 2-bromo-6-methylisonicotinic acid

Database IDs

• CAS Number: 25462-84-4

CALCULATED PROPERTIES

• Acid pKa: 3.583623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39257392
• LogD (pH = 7.4): -1.8299612
• Log P: 1.5188011
• Molar Refractivity: 44.2138 cm^3
• Polarizability: 16.590668 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%