5-(tetramethyl-1,3,2-dioxaborolan-2-yl)furan-3-carboxylic acid

• ChemBase ID: 804679
• Molecular Formular: C11H15BO5
• Molecular Mass: 238.0448
• Monoisotopic Mass: 238.10125398
• SMILES: CC1(C)OB(OC1(C)C)c1occ(c1)C(=O)O
• Canonical SMILES: OC(=O)c1coc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H15BO5/c1-10(2)11(3,4)17-12(16-10)8-5-7(6-15-8)9(13)14/h5-6H,1-4H3,(H,13,14)
• InChIKey: PFOYZUYJHLSIRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)furan-3-carboxylic acid
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)furan-3-carboxylic acid
• Synonyms: 4-CARBOXYFURAN-2-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1073354-94-5

CALCULATED PROPERTIES

• Acid pKa: 4.29923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3173381
• LogD (pH = 7.4): -0.4565501
• Log P: 2.5432
• Molar Refractivity: 54.736 cm^3
• Polarizability: 23.275938 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%