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

• ChemBase ID: 292554
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: O=C(O)c1nc(OC)c(Br)cc1
• Canonical SMILES: COc1nc(ccc1Br)C(=O)O
• InChI: InChI=1S/C7H6BrNO3/c1-12-6-4(8)2-3-5(9-6)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: AIHBRPSPSCCVPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-methoxypyridine-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-6-methoxypyridine-2-carboxylic acid
• Synonyms: 5-Bromo-6-methoxypicolinic acid

Database IDs

• CAS Number: 1214334-70-9
• PubChem SID: 180678085
• PubChem CID: 53485621

CALCULATED PROPERTIES

• Acid pKa: 3.558616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06424959
• LogD (pH = 7.4): -1.3541801
• Log P: 2.0045455
• Molar Refractivity: 45.1848 cm^3
• Polarizability: 17.404045 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%