5-bromo-6-hydroxypyridine-2-carboxylic acid

• ChemBase ID: 288171
• Molecular Formular: C6H4BrNO3
• Molecular Mass: 218.00486
• Monoisotopic Mass: 216.93745499
• SMILES: O=C(O)c1nc(O)c(Br)cc1
• Canonical SMILES: OC(=O)c1ccc(c(n1)O)Br
• InChI: InChI=1S/C6H4BrNO3/c7-3-1-2-4(6(10)11)8-5(3)9/h1-2H,(H,8,9)(H,10,11)
• InChIKey: YVVISLCKIQNUDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-hydroxypyridine-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-6-hydroxypyridine-2-carboxylic acid
• Synonyms: 5-Bromo-6-hydroxypicolinic acid

Database IDs

• CAS Number: 1214385-51-9
• PubChem SID: 180673702
• PubChem CID: 66570682

CALCULATED PROPERTIES

• Acid pKa: 3.5565865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08006887
• LogD (pH = 7.4): -1.5004773
• Log P: 1.8586514
• Molar Refractivity: 40.7025 cm^3
• Polarizability: 15.565463 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%