[5-(ethoxycarbonyl)furan-2-yl]boronic acid

• ChemBase ID: 803373
• Molecular Formular: C7H9BO5
• Molecular Mass: 183.95436
• Monoisotopic Mass: 184.05430379
• SMILES: B(O)(O)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)B(O)O
• InChI: InChI=1S/C7H9BO5/c1-2-12-7(9)5-3-4-6(13-5)8(10)11/h3-4,10-11H,2H2,1H3
• InChIKey: USBGGMMAQCIWDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(ethoxycarbonyl)furan-2-yl]boronic acid
• IUPAC Traditional name: 5-(ethoxycarbonyl)furan-2-ylboronic acid
• Synonyms: 5-(ETHOXYCARBONYL)FURAN-2-BORONIC ACID

Database IDs

• CAS Number: 1150114-44-5

CALCULATED PROPERTIES

• Acid pKa: 7.373862
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0152627
• LogD (pH = 7.4): 0.70674145
• Log P: 1.021
• Molar Refractivity: 39.0216 cm^3
• Polarizability: 16.799776 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%