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

• ChemBase ID: 813702
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: OC(=O)c1cc(cc(n1)OC)Br
• Canonical SMILES: COc1cc(Br)cc(n1)C(=O)O
• InChI: InChI=1S/C7H6BrNO3/c1-12-6-3-4(8)2-5(9-6)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: ADVSZVFLCMWHGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060810-46-9

CALCULATED PROPERTIES

• Acid pKa: 3.5306504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.022103876
• LogD (pH = 7.4): -1.3678848
• Log P: 2.0045455
• Molar Refractivity: 45.1848 cm^3
• Polarizability: 17.393568 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%