(6-formylpyridin-3-yl)boronic acid

• ChemBase ID: 811458
• Molecular Formular: C6H6BNO3
• Molecular Mass: 150.92774
• Monoisotopic Mass: 151.04407346
• SMILES: B(O)(O)c1cnc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cn1)B(O)O
• InChI: InChI=1S/C6H6BNO3/c9-4-6-2-1-5(3-8-6)7(10)11/h1-4,10-11H
• InChIKey: QZLRSNPWLRXKTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-formylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-formylpyridin-3-ylboronic acid
• Synonyms: (6-FORMYLPYRIDIN-3-YL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.267141
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.76013494
• LogD (pH = 7.4): 0.70617145
• Log P: 0.7612
• Molar Refractivity: 34.6454 cm^3
• Polarizability: 14.574207 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%