(5-hydroxypyridin-3-yl)boronic acid

• ChemBase ID: 815057
• Molecular Formular: C5H6BNO3
• Molecular Mass: 138.91704
• Monoisotopic Mass: 139.04407346
• SMILES: B(O)(O)c1cncc(c1)O
• Canonical SMILES: Oc1cncc(c1)B(O)O
• InChI: InChI=1S/C5H6BNO3/c8-5-1-4(6(9)10)2-7-3-5/h1-3,8-10H
• InChIKey: LDIJJCLRXUCETJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-hydroxypyridin-3-yl)boronic acid
• IUPAC Traditional name: 5-hydroxypyridin-3-ylboronic acid
• Synonyms: 5-hydroxypyridin-3-ylboronic acid

Database IDs

• CAS Number: 1208308-11-5

CALCULATED PROPERTIES

• Acid pKa: 7.8505316
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.029587211
• LogD (pH = 7.4): -0.08963728
• Log P: 0.0435
• Molar Refractivity: 30.4275 cm^3
• Polarizability: 13.28505 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%