3-bromo-6-hydroxypyridine-2-carboxylic acid

• ChemBase ID: 292557
• Molecular Formular: C6H4BrNO3
• Molecular Mass: 218.00486
• Monoisotopic Mass: 216.93745499
• SMILES: O=C(O)c1nc(O)ccc1Br
• Canonical SMILES: Oc1ccc(c(n1)C(=O)O)Br
• InChI: InChI=1S/C6H4BrNO3/c7-3-1-2-4(9)8-5(3)6(10)11/h1-2H,(H,8,9)(H,10,11)
• InChIKey: QWHCFOZKEOSNCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-hydroxypyridine-2-carboxylic acid
• IUPAC Traditional name: 3-bromo-6-hydroxypyridine-2-carboxylic acid
• Synonyms: 3-Bromo-6-hydroxypicolinic acid

Database IDs

• CAS Number: 1214332-33-8
• PubChem SID: 180678088
• PubChem CID: 70701029

CALCULATED PROPERTIES

• Acid pKa: 3.246697
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37893438
• LogD (pH = 7.4): -1.5791799
• Log P: 1.8586514
• Molar Refractivity: 40.7025 cm^3
• Polarizability: 15.561443 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%