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

• ChemBase ID: 98152
• Molecular Formular: C14H13BFNO4
• Molecular Mass: 289.0667232
• Monoisotopic Mass: 289.09216652
• SMILES: B(c1cc(c(cc1)NC(=O)OCc1ccccc1)F)(O)O
• Canonical SMILES: O=C(Nc1ccc(cc1F)B(O)O)OCc1ccccc1
• InChI: InChI=1S/C14H13BFNO4/c16-12-8-11(15(19)20)6-7-13(12)17-14(18)21-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2,(H,17,18)
• InChIKey: WAIJUOHEXSJBQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[(benzyloxy)carbonyl]amino}-3-fluorophenyl)boronic acid
• IUPAC Traditional name: 4-{[(benzyloxy)carbonyl]amino}-3-fluorophenylboronic acid
• Synonyms: 4-(Benzyloxycarbonylamino)-3-fluorobenzeneboronic acid; 4-Amino-3-fluorobenzeneboronic acid, N-CBZ protected 98%

Database IDs

• CAS Number: 874290-60-5
• MDL Number: MFCD08235098
• PubChem SID: 162084611
• PubChem CID: 44717603

CALCULATED PROPERTIES

• Acid pKa: 8.603284
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.5063596
• LogD (pH = 7.4): 3.4804606
• Log P: 3.5067
• Molar Refractivity: 71.9191 cm^3
• Polarizability: 28.398623 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-199°C

Safety Information

• Storage Warning: Irritant/Keep Cold