(2-hydroxypyridin-3-yl)boronic acid

• ChemBase ID: 802103
• Molecular Formular: C5H6BNO3
• Molecular Mass: 138.91704
• Monoisotopic Mass: 139.04407346
• SMILES: B(O)(O)c1c(nccc1)O
• Canonical SMILES: OB(c1cccnc1O)O
• InChI: InChI=1S/C5H6BNO3/c8-5-4(6(9)10)2-1-3-7-5/h1-3,9-10H,(H,7,8)
• InChIKey: GLZIGOHMFYRHAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxypyridin-3-yl)boronic acid
• IUPAC Traditional name: 2-hydroxypyridin-3-ylboronic acid
• Synonyms: 2-HYDROXYPYRIDINE-3-BORONIC ACID

Database IDs

• CAS Number: 951655-49-5

CALCULATED PROPERTIES

• Acid pKa: 8.078715
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7409287
• LogD (pH = 7.4): 0.65985215
• Log P: 0.7421
• Molar Refractivity: 30.741 cm^3
• Polarizability: 13.28904 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%