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

• ChemBase ID: 806351
• Molecular Formular: C6H8BNO3
• Molecular Mass: 152.94362
• Monoisotopic Mass: 153.05972352
• SMILES: B(O)(O)c1ncc(cc1)CO
• Canonical SMILES: OCc1ccc(nc1)B(O)O
• InChI: InChI=1S/C6H8BNO3/c9-4-5-1-2-6(7(10)11)8-3-5/h1-3,9-11H,4H2
• InChIKey: HFEWXFFISPVQDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(hydroxymethyl)pyridin-2-yl]boronic acid
• IUPAC Traditional name: 5-(hydroxymethyl)pyridin-2-ylboronic acid
• Synonyms: 5-(HYDROXYMETHYL)PYRIDINE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.000948
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.18977146
• LogD (pH = 7.4): 0.09449588
• Log P: 0.1912
• Molar Refractivity: 35.576 cm^3
• Polarizability: 15.12484 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%