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

• ChemBase ID: 291405
• Molecular Formular: C14H13BFNO4
• Molecular Mass: 289.0667232
• Monoisotopic Mass: 289.09216652
• SMILES: Fc1cc(NC(=O)OCc2ccccc2)cc(B(O)O)c1
• Canonical SMILES: O=C(Nc1cc(F)cc(c1)B(O)O)OCc1ccccc1
• InChI: InChI=1S/C14H13BFNO4/c16-12-6-11(15(19)20)7-13(8-12)17-14(18)21-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2,(H,17,18)
• InChIKey: NTWYMKQJTIUFRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[(benzyloxy)carbonyl]amino}-5-fluorophenyl)boronic acid
• IUPAC Traditional name: 3-{[(benzyloxy)carbonyl]amino}-5-fluorophenylboronic acid
• Synonyms: (3-(((Benzyloxy)carbonyl)amino)-5-fluorophenyl)boronic acid

Database IDs

• CAS Number: 874290-61-6
• MDL Number: MFCD12546455
• PubChem SID: 180676936
• PubChem CID: 46738923

CALCULATED PROPERTIES

• Acid pKa: 8.506159
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.5062745
• LogD (pH = 7.4): 3.4741256
• Log P: 3.5067
• Molar Refractivity: 71.9191 cm^3
• Polarizability: 28.397755 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%