[(furan-2-yl)methyl]boronic acid

• ChemBase ID: 813589
• Molecular Formular: C5H7BO3
• Molecular Mass: 125.91828
• Monoisotopic Mass: 126.04882448
• SMILES: B(O)(O)Cc1occc1
• Canonical SMILES: OB(Cc1ccco1)O
• InChI: InChI=1S/C5H7BO3/c7-6(8)4-5-2-1-3-9-5/h1-3,7-8H,4H2
• InChIKey: BVOLUIYSDNNKFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(furan-2-yl)methyl]boronic acid
• IUPAC Traditional name: furan-2-ylmethylboronic acid
• Synonyms: (FURAN-2-YLMETHYL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.772886
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.73366964
• LogD (pH = 7.4): 0.71597606
• Log P: 0.7339
• Molar Refractivity: 27.5818 cm^3
• Polarizability: 12.288174 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%