[6-(hydroxymethyl)pyridin-2-yl]boronic acid

• ChemBase ID: 806698
• Molecular Formular: C6H8BNO3
• Molecular Mass: 152.94362
• Monoisotopic Mass: 153.05972352
• SMILES: B(O)(O)c1nc(ccc1)CO
• Canonical SMILES: OCc1cccc(n1)B(O)O
• InChI: InChI=1S/C6H8BNO3/c9-4-5-2-1-3-6(8-5)7(10)11/h1-3,9-11H,4H2
• InChIKey: KRGHHPVWINHRMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(hydroxymethyl)pyridin-2-yl]boronic acid
• IUPAC Traditional name: 6-(hydroxymethyl)pyridin-2-ylboronic acid
• Synonyms: 6-(HYDROXYMETHYL)PYRIDINE-2-BORONIC ACID

Database IDs

• CAS Number: 1207749-62-9

CALCULATED PROPERTIES

• Acid pKa: 7.9803705
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.33999878
• LogD (pH = 7.4): 0.2406047
• Log P: 0.3415
• Molar Refractivity: 35.0538 cm^3
• Polarizability: 15.125899 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%