5-(dihydroxyboranyl)furan-2-carboxylic acid

• ChemBase ID: 812815
• Molecular Formular: C5H5BO5
• Molecular Mass: 155.9012
• Monoisotopic Mass: 156.02300366
• SMILES: o1c(ccc1B(O)O)C(=O)O
• Canonical SMILES: OB(c1ccc(o1)C(=O)O)O
• InChI: InChI=1S/C5H5BO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2,9-10H,(H,7,8)
• InChIKey: QZCYESBSCBYIFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dihydroxyboranyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(dihydroxyboranyl)furan-2-carboxylic acid
• Synonyms: 5-BORONOFURAN-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 852228-11-6

CALCULATED PROPERTIES

• Acid pKa: 3.071043
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3624043
• LogD (pH = 7.4): -3.6993253
• Log P: 0.0468
• Molar Refractivity: 29.5039 cm^3
• Polarizability: 12.953747 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%