(4-{5,8-dioxaspiro[3.4]octan-2-yl}phenyl)boronic acid

• ChemBase ID: 91456
• Molecular Formular: C12H15BO4
• Molecular Mass: 234.0561
• Monoisotopic Mass: 234.10633936
• SMILES: O1C2(CC(C2)c2ccc(cc2)B(O)O)OCC1
• Canonical SMILES: OB(c1ccc(cc1)C1CC2(C1)OCCO2)O
• InChI: InChI=1S/C12H15BO4/c14-13(15)11-3-1-9(2-4-11)10-7-12(8-10)16-5-6-17-12/h1-4,10,14-15H,5-8H2
• InChIKey: FZICXFYHRSMPIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{5,8-dioxaspiro[3.4]octan-2-yl}phenyl)boronic acid
• IUPAC Traditional name: 4-{5,8-dioxaspiro[3.4]octan-2-yl}phenylboronic acid
• Synonyms: 3-(4-Boronophenyl)cyclobutanone ethylene ketal

Database IDs

• CAS Number: 254892-99-4
• MDL Number: MFCD04039007
• PubChem SID: 162078155
• PubChem CID: 4198000

CALCULATED PROPERTIES

• Acid pKa: 8.826496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0494964
• LogD (pH = 7.4): 2.0338166
• Log P: 2.0497
• Molar Refractivity: 58.4841 cm^3
• Polarizability: 24.442823 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant