5-bromo-4-hydroxypyridine-3-carboxylic acid

• ChemBase ID: 289848
• Molecular Formular: C6H4BrNO3
• Molecular Mass: 218.00486
• Monoisotopic Mass: 216.93745499
• SMILES: O=C(O)c1cncc(Br)c1O
• Canonical SMILES: OC(=O)c1cncc(c1O)Br
• InChI: InChI=1S/C6H4BrNO3/c7-4-2-8-1-3(5(4)9)6(10)11/h1-2H,(H,8,9)(H,10,11)
• InChIKey: GZZLALVERDWLIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-hydroxypyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-4-hydroxypyridine-3-carboxylic acid
• Synonyms: 5-Bromo-4-hydroxynicotinic acid

Database IDs

• CAS Number: 1052114-83-6
• PubChem SID: 180675379
• PubChem CID: 60204208

CALCULATED PROPERTIES

• Acid pKa: 3.4881563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5142169
• LogD (pH = 7.4): -1.8618008
• Log P: 1.5283436
• Molar Refractivity: 40.761 cm^3
• Polarizability: 15.556919 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%