2-(dihydroxyboranyl)furan-3-carboxylic acid

• ChemBase ID: 811348
• Molecular Formular: C5H5BO5
• Molecular Mass: 155.9012
• Monoisotopic Mass: 156.02300366
• SMILES: B(O)(O)c1occc1C(=O)O
• Canonical SMILES: OB(c1occc1C(=O)O)O
• InChI: InChI=1S/C5H5BO5/c7-5(8)3-1-2-11-4(3)6(9)10/h1-2,9-10H,(H,7,8)
• InChIKey: ZFZHQLXZHYPTLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dihydroxyboranyl)furan-3-carboxylic acid
• IUPAC Traditional name: 2-(dihydroxyboranyl)furan-3-carboxylic acid
• Synonyms: 3-CARBOXYFURAN-2-BORONIC ACID

Database IDs

• CAS Number: 1072952-23-8

CALCULATED PROPERTIES

• Acid pKa: 4.2388835
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0026796
• LogD (pH = 7.4): -2.9431975
• Log P: 0.2826
• Molar Refractivity: 29.6264 cm^3
• Polarizability: 12.952433 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%