4-bromo-3-methylpyridine-2-carboxylic acid

• ChemBase ID: 798898
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: OC(=O)c1c(c(ccn1)Br)C
• Canonical SMILES: OC(=O)c1nccc(c1C)Br
• InChI: InChI=1S/C7H6BrNO2/c1-4-5(8)2-3-9-6(4)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: NBJMGJHLRQKYKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methylpyridine-2-carboxylic acid
• IUPAC Traditional name: 4-bromo-3-methylpyridine-2-carboxylic acid
• Synonyms: 4-bromo-3-methylpicolinic acid

Database IDs

• CAS Number: 1211526-84-9

CALCULATED PROPERTIES

• Acid pKa: 0.81105995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14997922
• LogD (pH = 7.4): -1.2359984
• Log P: 0.7725648
• Molar Refractivity: 43.4493 cm^3
• Polarizability: 16.546803 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%