6-bromo-2-methoxypyridine-3-carboxylic acid

• ChemBase ID: 798914
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: OC(=O)c1ccc(nc1OC)Br
• Canonical SMILES: COc1nc(Br)ccc1C(=O)O
• InChI: InChI=1S/C7H6BrNO3/c1-12-6-4(7(10)11)2-3-5(8)9-6/h2-3H,1H3,(H,10,11)
• InChIKey: YMPQUJFCCCPCAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-methoxypyridine-3-carboxylic acid
• Synonyms: 6-bromo-2-methoxynicotinic acid

Database IDs

• CAS Number: 1060806-62-3

CALCULATED PROPERTIES

• Acid pKa: 4.429085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71940625
• LogD (pH = 7.4): -1.0411953
• Log P: 1.8242172
• Molar Refractivity: 46.399 cm^3
• Polarizability: 17.440329 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%