[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]boronic acid

• ChemBase ID: 291600
• Molecular Formular: C10H16B2O5
• Molecular Mass: 237.85304
• Monoisotopic Mass: 238.11838441
• SMILES: CC1(C)C(C)(C)OB(c2ccc(B(O)O)o2)O1
• Canonical SMILES: OB(c1ccc(o1)B1OC(C(O1)(C)C)(C)C)O
• InChI: InChI=1S/C10H16B2O5/c1-9(2)10(3,4)17-12(16-9)8-6-5-7(15-8)11(13)14/h5-6,13-14H,1-4H3
• InChIKey: MFYILWZIMRTJPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]boronic acid
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-ylboronic acid
• Synonyms: (5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl)boronic acid

Database IDs

• CAS Number: 476004-83-8
• MDL Number: MFCD11504967
• PubChem SID: 180677131
• PubChem CID: 70700254

CALCULATED PROPERTIES

• Acid pKa: 7.4350133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.558212
• LogD (pH = 7.4): 2.2795258
• Log P: 2.5632
• Molar Refractivity: 51.2786 cm^3
• Polarizability: 24.119476 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%