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

• ChemBase ID: 290882
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: O=C(O)c1nc(OC)ccc1Br
• Canonical SMILES: COc1ccc(c(n1)C(=O)O)Br
• InChI: InChI=1S/C7H6BrNO3/c1-12-5-3-2-4(8)6(9-5)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: DJLLBSHGCMLODW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196147-56-4
• PubChem SID: 180676413
• PubChem CID: 53485628

CALCULATED PROPERTIES

• Acid pKa: 3.2555351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23457238
• LogD (pH = 7.4): -1.4334697
• Log P: 2.0045455
• Molar Refractivity: 45.1848 cm^3
• Polarizability: 17.399935 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%