[5-(hydroxymethyl)pyridin-3-yl]boronic acid

• ChemBase ID: 797082
• Molecular Formular: C6H8BNO3
• Molecular Mass: 152.94362
• Monoisotopic Mass: 153.05972352
• SMILES: B(O)(O)c1cncc(c1)CO
• Canonical SMILES: OCc1cncc(c1)B(O)O
• InChI: InChI=1S/C6H8BNO3/c9-4-5-1-6(7(10)11)3-8-2-5/h1-3,9-11H,4H2
• InChIKey: BZFSPSWVQWMKQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(hydroxymethyl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 5-(hydroxymethyl)pyridin-3-ylboronic acid
• Synonyms: (5-(HydroxyMethyl)pyridin-3-yl)boronic acid

Database IDs

• CAS Number: 908369-20-0

CALCULATED PROPERTIES

• Acid pKa: 8.3455925
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.51199317
• LogD (pH = 7.4): -0.553858
• Log P: -0.5074
• Molar Refractivity: 35.2625 cm^3
• Polarizability: 15.1207285 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%