(5-formylfuran-3-yl)boronic acid

• ChemBase ID: 87897
• Molecular Formular: C5H5BO4
• Molecular Mass: 139.9018
• Monoisotopic Mass: 140.02808904
• SMILES: o1c(cc(c1)B(O)O)C=O
• Canonical SMILES: O=Cc1occ(c1)B(O)O
• InChI: InChI=1S/C5H5BO4/c7-2-5-1-4(3-10-5)6(8)9/h1-3,8-9H
• InChIKey: RIBSTTPRQPAXRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-formylfuran-3-yl)boronic acid
• IUPAC Traditional name: 5-formylfuran-3-ylboronic acid
• Synonyms: 5-Formylfuran-3-boronic acid; 2-Formylfuran-4-boronic acid; 5-FORMYLFURAN-3-BORONIC ACID

Database IDs

• CAS Number: 62306-80-3
• MDL Number: MFCD01319004
• PubChem SID: 162074937
• PubChem CID: 5221096

CALCULATED PROPERTIES

• Acid pKa: 8.053243
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26249337
• LogD (pH = 7.4): 0.17695029
• Log P: 0.2637
• Molar Refractivity: 29.5784 cm^3
• Polarizability: 12.413623 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%