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

• ChemBase ID: 294568
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: COc1cc(cc(Br)n1)C(=O)O
• Canonical SMILES: COc1nc(Br)cc(c1)C(=O)O
• InChI: InChI=1S/C7H6BrNO3/c1-12-6-3-4(7(10)11)2-5(8)9-6/h2-3H,1H3,(H,10,11)
• InChIKey: MSWQBBSWODQKLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 853029-93-3
• MDL Number: MFCD11101033
• PubChem SID: 180680099
• PubChem CID: 11436185

CALCULATED PROPERTIES

• Acid pKa: 3.5517924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.117613144
• LogD (pH = 7.4): -1.5350443
• Log P: 1.8242172
• Molar Refractivity: 46.399 cm^3
• Polarizability: 17.43875 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%