2-bromo-4-methoxypyridine-3-carboxylic acid

• ChemBase ID: 815090
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: OC(=O)c1c(ccnc1Br)OC
• Canonical SMILES: COc1ccnc(c1C(=O)O)Br
• InChI: InChI=1S/C7H6BrNO3/c1-12-4-2-3-9-6(8)5(4)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: XIZWIEIDSZBYON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 2-bromo-4-methoxypyridine-3-carboxylic acid
• Synonyms: 2-bromo-4-methoxynicotinic acid

Database IDs

• CAS Number: 87853-67-6

CALCULATED PROPERTIES

• Acid pKa: 4.334444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.034955095
• LogD (pH = 7.4): -1.7097039
• Log P: 1.2297597
• Molar Refractivity: 46.0855 cm^3
• Polarizability: 17.437855 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%