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

• ChemBase ID: 814074
• Molecular Formular: C6H4BrNO3
• Molecular Mass: 218.00486
• Monoisotopic Mass: 216.93745499
• SMILES: OC(=O)c1cc(ncc1O)Br
• Canonical SMILES: Brc1ncc(c(c1)C(=O)O)O
• InChI: InChI=1S/C6H4BrNO3/c7-5-1-3(6(10)11)4(9)2-8-5/h1-2,9H,(H,10,11)
• InChIKey: RTZRAFVOLCCLIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-hydroxypyridine-4-carboxylic acid
• IUPAC Traditional name: 2-bromo-5-hydroxypyridine-4-carboxylic acid
• Synonyms: 2-bromo-5-hydroxyisonicotinic acid

Database IDs

• CAS Number: 1196156-65-6

CALCULATED PROPERTIES

• Acid pKa: 3.320096
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.43005085
• LogD (pH = 7.4): -1.6880113
• Log P: 1.7338656
• Molar Refractivity: 41.6032 cm^3
• Polarizability: 15.598707 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%