(3-hydroxypyridin-4-yl)boronic acid

• ChemBase ID: 815058
• Molecular Formular: C5H6BNO3
• Molecular Mass: 138.91704
• Monoisotopic Mass: 139.04407346
• SMILES: B(O)(O)c1c(cncc1)O
• Canonical SMILES: OB(c1ccncc1O)O
• InChI: InChI=1S/C5H6BNO3/c8-5-3-7-2-1-4(5)6(9)10/h1-3,8-10H
• InChIKey: PCEHDQYNRQGNAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-hydroxypyridin-4-yl)boronic acid
• IUPAC Traditional name: 3-hydroxypyridin-4-ylboronic acid
• Synonyms: 3-hydroxypyridin-4-ylboronic acid

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• Acid pKa: 8.202271
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.041548092
• LogD (pH = 7.4): -0.019767204
• Log P: 0.0435
• Molar Refractivity: 30.4275 cm^3
• Polarizability: 13.2871275 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%