4,6-dibromo-5-hydroxypyridine-2-carboxylic acid

• ChemBase ID: 290884
• Molecular Formular: C6H3Br2NO3
• Molecular Mass: 296.90092
• Monoisotopic Mass: 294.84796696
• SMILES: O=C(O)c1nc(Br)c(O)c(Br)c1
• Canonical SMILES: OC(=O)c1cc(Br)c(c(n1)Br)O
• InChI: InChI=1S/C6H3Br2NO3/c7-2-1-3(6(11)12)9-5(8)4(2)10/h1,10H,(H,11,12)
• InChIKey: KAQSHVQNOSITQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dibromo-5-hydroxypyridine-2-carboxylic acid
• IUPAC Traditional name: 4,6-dibromo-5-hydroxypyridine-2-carboxylic acid
• Synonyms: 4,6-Dibromo-5-hydroxypicolinic acid

Database IDs

• CAS Number: 64354-26-3
• PubChem SID: 180676415
• PubChem CID: 21432966

CALCULATED PROPERTIES

• Acid pKa: 3.6681018
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37816226
• LogD (pH = 7.4): -1.6900412
• Log P: 2.2384686
• Molar Refractivity: 48.854 cm^3
• Polarizability: 18.814518 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%