4-bromo-6-hydroxypyridine-3-carboxylic acid

• ChemBase ID: 289126
• Molecular Formular: C6H4BrNO3
• Molecular Mass: 218.00486
• Monoisotopic Mass: 216.93745499
• SMILES: O=C(O)c1cnc(O)cc1Br
• Canonical SMILES: Oc1ncc(c(c1)Br)C(=O)O
• InChI: InChI=1S/C6H4BrNO3/c7-4-1-5(9)8-2-3(4)6(10)11/h1-2H,(H,8,9)(H,10,11)
• InChIKey: LOXKNBSOLALQFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-hydroxypyridine-3-carboxylic acid
• IUPAC Traditional name: 4-bromo-6-hydroxypyridine-3-carboxylic acid
• Synonyms: 4-Bromo-6-hydroxynicotinic acid

Database IDs

• CAS Number: 73027-78-8
• PubChem SID: 180674657
• PubChem CID: 57345863

CALCULATED PROPERTIES

• Acid pKa: 3.6731257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35210374
• LogD (pH = 7.4): -1.8434752
• Log P: 1.4728011
• Molar Refractivity: 41.0745 cm^3
• Polarizability: 15.552271 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%