4-bromo-6-methoxypyridine-3-carboxylic acid

• ChemBase ID: 814748
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: OC(=O)c1c(cc(nc1)OC)Br
• Canonical SMILES: COc1ncc(c(c1)Br)C(=O)O
• InChI: InChI=1S/C7H6BrNO3/c1-12-6-2-5(8)4(3-9-6)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: APWCDGJEQKKPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-methoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 4-bromo-6-methoxypyridine-3-carboxylic acid
• Synonyms: 4-bromo-6-methoxynicotinic acid

Database IDs

• CAS Number: 1060806-61-2

CALCULATED PROPERTIES

• Acid pKa: 3.6714666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.208141
• LogD (pH = 7.4): -1.6982336
• Log P: 1.6186951
• Molar Refractivity: 45.5568 cm^3
• Polarizability: 17.390594 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%