(6-hydroxy-5-methylpyridin-3-yl)boronic acid

• ChemBase ID: 239425
• Molecular Formular: C6H8BNO3
• Molecular Mass: 152.94362
• Monoisotopic Mass: 153.05972352
• SMILES: c1(B(O)O)cc(c(nc1)O)C
• Canonical SMILES: OB(c1cnc(c(c1)C)O)O
• InChI: InChI=1S/C6H8BNO3/c1-4-2-5(7(10)11)3-8-6(4)9/h2-3,10-11H,1H3,(H,8,9)
• InChIKey: OHSSEGIGVJHAAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-hydroxy-5-methylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-hydroxy-5-methylpyridin-3-ylboronic acid
• Synonyms: (6-hydroxy-5-methylpyridin-3-yl)boronic acid

Database IDs

• MDL Number: MFCD18909517
• PubChem SID: 164295335
• PubChem CID: 68648992

CALCULATED PROPERTIES

• Acid pKa: 8.5599985
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2088488
• LogD (pH = 7.4): 1.1804034
• Log P: 1.2093
• Molar Refractivity: 35.7822 cm^3
• Polarizability: 15.043035 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.834

Product Information

• Purity: 95%