(3-{[(benzyloxy)carbonyl]amino}-4-fluorophenyl)boronic acid

• ChemBase ID: 290680
• Molecular Formular: C14H13BFNO4
• Molecular Mass: 289.0667232
• Monoisotopic Mass: 289.09216652
• SMILES: Fc1ccc(B(O)O)cc1NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(Nc1cc(ccc1F)B(O)O)OCc1ccccc1
• InChI: InChI=1S/C14H13BFNO4/c16-12-7-6-11(15(19)20)8-13(12)17-14(18)21-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2,(H,17,18)
• InChIKey: IKYWKFFZZURZER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[(benzyloxy)carbonyl]amino}-4-fluorophenyl)boronic acid
• IUPAC Traditional name: 3-{[(benzyloxy)carbonyl]amino}-4-fluorophenylboronic acid
• Synonyms: (3-(((Benzyloxy)carbonyl)amino)-4-fluorophenyl)boronic acid

Database IDs

• CAS Number: 874219-58-6
• PubChem SID: 180676211
• PubChem CID: 54758873

CALCULATED PROPERTIES

• Acid pKa: 8.715862
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.5064373
• LogD (pH = 7.4): 3.4863145
• Log P: 3.5067
• Molar Refractivity: 71.9191 cm^3
• Polarizability: 28.397802 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%