(5-formylpyridin-3-yl)boronic acid

• ChemBase ID: 807166
• Molecular Formular: C6H6BNO3
• Molecular Mass: 150.92774
• Monoisotopic Mass: 151.04407346
• SMILES: B(O)(O)c1cncc(c1)C=O
• Canonical SMILES: O=Cc1cncc(c1)B(O)O
• InChI: InChI=1S/C6H6BNO3/c9-4-5-1-6(7(10)11)3-8-2-5/h1-4,10-11H
• InChIKey: YLLYILYEIRFUKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-formylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 5-formylpyridin-3-ylboronic acid
• Synonyms: (5-FORMYLPYRIDIN-3-YL)BORONIC ACID

Database IDs

• CAS Number: 919347-69-6

CALCULATED PROPERTIES

• Acid pKa: 8.2661085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0020772363
• LogD (pH = 7.4): -0.05175418
• Log P: 0.0034
• Molar Refractivity: 35.0306 cm^3
• Polarizability: 14.569246 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%