(5-{[(benzyloxy)carbonyl]amino}-2-fluorophenyl)boronic acid

• ChemBase ID: 290681
• Molecular Formular: C14H13BFNO4
• Molecular Mass: 289.0667232
• Monoisotopic Mass: 289.09216652
• SMILES: Fc1ccc(NC(=O)OCc2ccccc2)cc1B(O)O
• Canonical SMILES: O=C(Nc1ccc(c(c1)B(O)O)F)OCc1ccccc1
• InChI: InChI=1S/C14H13BFNO4/c16-13-7-6-11(8-12(13)15(19)20)17-14(18)21-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2,(H,17,18)
• InChIKey: ZRPHZGSBDFAFOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{[(benzyloxy)carbonyl]amino}-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 5-{[(benzyloxy)carbonyl]amino}-2-fluorophenylboronic acid
• Synonyms: (5-(((Benzyloxy)carbonyl)amino)-2-fluorophenyl)boronic acid

Database IDs

• CAS Number: 874290-58-1
• PubChem SID: 180676212
• PubChem CID: 46738922

CALCULATED PROPERTIES

• Acid pKa: 8.10917
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.505639
• LogD (pH = 7.4): 3.42956
• Log P: 3.5067
• Molar Refractivity: 71.9191 cm^3
• Polarizability: 28.399084 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%