3-bromo-6-methylpyridine-2-carboxylic acid

• ChemBase ID: 807569
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: OC(=O)c1c(ccc(n1)C)Br
• Canonical SMILES: Cc1ccc(c(n1)C(=O)O)Br
• InChI: InChI=1S/C7H6BrNO2/c1-4-2-3-5(8)6(9-4)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: MXOLBWQGTJFFIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-methylpyridine-2-carboxylic acid
• IUPAC Traditional name: 3-bromo-6-methylpyridine-2-carboxylic acid
• Synonyms: 3-BROMO-6-METHYLPICOLINIC ACID

Database IDs

• CAS Number: 779344-30-8

CALCULATED PROPERTIES

• Acid pKa: 0.5559912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4544243
• LogD (pH = 7.4): -1.6978242
• Log P: 0.22474541
• Molar Refractivity: 42.9996 cm^3
• Polarizability: 16.551529 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%