5-bromo-2-hydroxypyridine-4-carboxylic acid

• ChemBase ID: 87808
• Molecular Formular: C6H4BrNO3
• Molecular Mass: 218.00486
• Monoisotopic Mass: 216.93745499
• SMILES: n1c(cc(c(c1)Br)C(=O)O)O
• Canonical SMILES: Oc1ncc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C6H4BrNO3/c7-4-2-8-5(9)1-3(4)6(10)11/h1-2H,(H,8,9)(H,10,11)
• InChIKey: SXQBUACWNOVEDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-hydroxypyridine-4-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-hydroxypyridine-4-carboxylic acid
• Synonyms: 5-Bromo-2-hydroxypyridine-4-carboxylic acid; 5-Bromo-2-hydroxyisonicotinic acid 97%

Database IDs

• CAS Number: 913836-16-5
• MDL Number: MFCD08689503
• PubChem SID: 162074848
• PubChem CID: 25306962

CALCULATED PROPERTIES

• Acid pKa: 3.472583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.54522914
• LogD (pH = 7.4): -1.9107553
• Log P: 1.4728011
• Molar Refractivity: 41.0745 cm^3
• Polarizability: 15.556373 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258-262°C

Safety Information

• Storage Warning: Irritant