4,6-dibromopyridine-2-carboxylic acid

• ChemBase ID: 813718
• Molecular Formular: C6H3Br2NO2
• Molecular Mass: 280.90152
• Monoisotopic Mass: 278.85305234
• SMILES: OC(=O)c1cc(cc(n1)Br)Br
• Canonical SMILES: Brc1cc(Br)nc(c1)C(=O)O
• InChI: InChI=1S/C6H3Br2NO2/c7-3-1-4(6(10)11)9-5(8)2-3/h1-2H,(H,10,11)
• InChIKey: JZBBTBXKBJVIRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dibromopyridine-2-carboxylic acid
• IUPAC Traditional name: 4,6-dibromopyridine-2-carboxylic acid
• Synonyms: 4,6-dibromopicolinic acid

Database IDs

• CAS Number: 1060815-78-2

CALCULATED PROPERTIES

• Acid pKa: 3.5400813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5883121
• LogD (pH = 7.4): -0.82118994
• Log P: 2.542034
• Molar Refractivity: 46.8731 cm^3
• Polarizability: 18.056694 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%