5-bromo-6-hydroxypyridine-3-carboxylic acid

• ChemBase ID: 53869
• Molecular Formular: C6H4BrNO3
• Molecular Mass: 218.00486
• Monoisotopic Mass: 216.93745499
• SMILES: n1c(c(cc(c1)C(=O)O)Br)O
• Canonical SMILES: OC(=O)c1cnc(c(c1)Br)O
• InChI: InChI=1S/C6H4BrNO3/c7-4-1-3(6(10)11)2-8-5(4)9/h1-2H,(H,8,9)(H,10,11)
• InChIKey: PQDLYKZCJBGXPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-hydroxypyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-6-hydroxypyridine-3-carboxylic acid
• Synonyms: 5-Bromo-6-hydroxynicotinic acid; 5-Bromo-6-hydroxypyridine-3-carboxylic acid; 5-Bromo-6-hydroxynicotinic acid 97%

Database IDs

• CAS Number: 41668-13-7
• MDL Number: MFCD08235173
• PubChem SID: 162058632
• PubChem CID: 2764314

CALCULATED PROPERTIES

• Acid pKa: 3.7529597
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27487865
• LogD (pH = 7.4): -1.8112541
• Log P: 1.4728011
• Molar Refractivity: 41.0745 cm^3
• Polarizability: 15.560105 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%