6-bromo-5-methoxypyridine-2-carboxylic acid

• ChemBase ID: 811893
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: n1c(ccc(c1Br)OC)C(=O)O
• Canonical SMILES: COc1ccc(nc1Br)C(=O)O
• InChI: InChI=1S/C7H6BrNO3/c1-12-5-3-2-4(7(10)11)9-6(5)8/h2-3H,1H3,(H,10,11)
• InChIKey: WOXIJGVDMQJTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-methoxypyridine-2-carboxylic acid
• IUPAC Traditional name: 6-bromo-5-methoxypyridine-2-carboxylic acid
• Synonyms: 6-BROMO-5-METHOXY-2-PYRIDINECARBOXYLIC ACID

Database IDs

• CAS Number: 54232-43-8

CALCULATED PROPERTIES

• Acid pKa: 3.728576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15682992
• LogD (pH = 7.4): -1.678653
• Log P: 1.61561
• Molar Refractivity: 45.7135 cm^3
• Polarizability: 17.447678 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%