6-bromo-4-methoxypyridine-2-carboxylic acid

• ChemBase ID: 815088
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: OC(=O)c1cc(cc(n1)Br)OC
• Canonical SMILES: COc1cc(Br)nc(c1)C(=O)O
• InChI: InChI=1S/C7H6BrNO3/c1-12-4-2-5(7(10)11)9-6(8)3-4/h2-3H,1H3,(H,10,11)
• InChIKey: UCVPDRVYDNGOIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-methoxypyridine-2-carboxylic acid
• IUPAC Traditional name: 6-bromo-4-methoxypyridine-2-carboxylic acid
• Synonyms: 6-bromo-4-methoxypicolinic acid

Database IDs

• CAS Number: 1060805-13-1

CALCULATED PROPERTIES

• Acid pKa: 3.718231
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37567073
• LogD (pH = 7.4): -1.7588267
• Log P: 1.61561
• Molar Refractivity: 45.7135 cm^3
• Polarizability: 17.43859 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%