5-bromo-2-methoxypyridine-4-carboxylic acid

• ChemBase ID: 795925
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: n1c(cc(c(c1)Br)C(=O)O)OC
• Canonical SMILES: COc1ncc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C7H6BrNO3/c1-12-6-2-4(7(10)11)5(8)3-9-6/h2-3H,1H3,(H,10,11)
• InChIKey: JZBHBRMXZANNNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxypyridine-4-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-methoxypyridine-4-carboxylic acid
• Synonyms: 4-Pyridinecarboxylic acid, 5-bromo-2-methoxy-; 5-bromo-2-methoxyisonicotinic acid; 5-BROMO-2-METHOXY-ISONICOTINIC ACID

Database IDs

• CAS Number: 886365-22-6

CALCULATED PROPERTIES

• Acid pKa: 3.4719748
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39994547
• LogD (pH = 7.4): -1.7648836
• Log P: 1.6186951
• Molar Refractivity: 45.5568 cm^3
• Polarizability: 17.39476 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%