(5-acetylfuran-2-yl)boronic acid

• ChemBase ID: 810328
• Molecular Formular: C6H7BO4
• Molecular Mass: 153.92838
• Monoisotopic Mass: 154.0437391
• SMILES: B(O)(O)c1oc(cc1)C(=O)C
• Canonical SMILES: OB(c1ccc(o1)C(=O)C)O
• InChI: InChI=1S/C6H7BO4/c1-4(8)5-2-3-6(11-5)7(9)10/h2-3,9-10H,1H3
• InChIKey: NQIKSGTUOSWVAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-acetylfuran-2-yl)boronic acid
• IUPAC Traditional name: 5-acetylfuran-2-ylboronic acid
• Synonyms: 5-ACETYLFURAN-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.4576445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16533609
• LogD (pH = 7.4): -0.43346202
• Log P: -0.1606
• Molar Refractivity: 32.6505 cm^3
• Polarizability: 14.231468 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%