4-bromo-5-methylpyridine-2-carboxylic acid

• ChemBase ID: 814401
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: OC(=O)c1cc(c(cn1)C)Br
• Canonical SMILES: OC(=O)c1ncc(c(c1)Br)C
• InChI: InChI=1S/C7H6BrNO2/c1-4-3-9-6(7(10)11)2-5(4)8/h2-3H,1H3,(H,10,11)
• InChIKey: QBHUWQKVSFENQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-methylpyridine-2-carboxylic acid
• IUPAC Traditional name: 4-bromo-5-methylpyridine-2-carboxylic acid
• Synonyms: 4-bromo-5-methylpicolinic acid

Database IDs

• CAS Number: 1196154-93-4

CALCULATED PROPERTIES

• Acid pKa: 1.0491647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29826292
• LogD (pH = 7.4): -1.1799752
• Log P: 0.99226505
• Molar Refractivity: 43.4493 cm^3
• Polarizability: 16.545925 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%