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

• ChemBase ID: 801495
• Molecular Formular: C6H4BrNO3
• Molecular Mass: 218.00486
• Monoisotopic Mass: 216.93745499
• SMILES: OC(=O)c1c(cc(nc1)Br)O
• Canonical SMILES: Oc1cc(Br)ncc1C(=O)O
• InChI: InChI=1S/C6H4BrNO3/c7-5-1-4(9)3(2-8-5)6(10)11/h1-2H,(H,8,9)(H,10,11)
• InChIKey: UEMCMSCCLDCXJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-hydroxypyridine-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-4-hydroxypyridine-3-carboxylic acid
• Synonyms: 6-BROMO-4-HYDROXYNICOTINIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.457901
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29838988
• LogD (pH = 7.4): -1.6537004
• Log P: 1.7338656
• Molar Refractivity: 41.6032 cm^3
• Polarizability: 15.595893 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%