3,6-dibromopyridine-2-carboxylic acid

• ChemBase ID: 290898
• Molecular Formular: C6H3Br2NO2
• Molecular Mass: 280.90152
• Monoisotopic Mass: 278.85305234
• SMILES: O=C(O)c1nc(Br)ccc1Br
• Canonical SMILES: Brc1ccc(c(n1)C(=O)O)Br
• InChI: InChI=1S/C6H3Br2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)
• InChIKey: YHHZRFKRFAFHRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dibromopyridine-2-carboxylic acid
• IUPAC Traditional name: 3,6-dibromopyridine-2-carboxylic acid
• Synonyms: 3,6-Dibromopicolinic acid

Database IDs

• CAS Number: 1133116-49-0
• PubChem SID: 180676429
• PubChem CID: 46739441

CALCULATED PROPERTIES

• Acid pKa: 3.270348
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33057424
• LogD (pH = 7.4): -0.8902861
• Log P: 2.542034
• Molar Refractivity: 46.8731 cm^3
• Polarizability: 18.062778 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%