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

• ChemBase ID: 74735
• Molecular Formular: C14H14BNO4
• Molecular Mass: 271.07626
• Monoisotopic Mass: 271.10158833
• SMILES: O(C(=O)Nc1ccc(cc1)B(O)O)Cc1ccccc1
• Canonical SMILES: OB(c1ccc(cc1)NC(=O)OCc1ccccc1)O
• InChI: InChI=1S/C14H14BNO4/c17-14(20-10-11-4-2-1-3-5-11)16-13-8-6-12(7-9-13)15(18)19/h1-9,18-19H,10H2,(H,16,17)
• InChIKey: KYCQBMOJDXVNIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[(benzyloxy)carbonyl]amino}phenyl)boronic acid
• IUPAC Traditional name: 4-{[(benzyloxy)carbonyl]amino}phenylboronic acid
• Synonyms: 4-[(Benzyloxycarbonyl)amino]benzeneboronic acid; 4-Aminobenzeneboronic acid, N-CBZ protected 96%

Database IDs

• CAS Number: 192804-36-7
• MDL Number: MFCD02093055
• PubChem SID: 162039653
• PubChem CID: 2773322

CALCULATED PROPERTIES

• Acid pKa: 8.743171
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3669534
• LogD (pH = 7.4): 3.34803
• Log P: 3.3672
• Molar Refractivity: 71.7027 cm^3
• Polarizability: 28.694908 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-169°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold