[4-(2-{[(benzyloxy)carbonyl]amino}ethyl)phenyl]boronic acid

• ChemBase ID: 92062
• Molecular Formular: C16H18BNO4
• Molecular Mass: 299.12942
• Monoisotopic Mass: 299.13288846
• SMILES: B(c1ccc(cc1)CCNC(=O)OCc1ccccc1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)CCNC(=O)OCc1ccccc1)O
• InChI: InChI=1S/C16H18BNO4/c19-16(22-12-14-4-2-1-3-5-14)18-11-10-13-6-8-15(9-7-13)17(20)21/h1-9,20-21H,10-12H2,(H,18,19)
• InChIKey: ZXIWCYGAUHQBIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-{[(benzyloxy)carbonyl]amino}ethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(2-{[(benzyloxy)carbonyl]amino}ethyl)phenylboronic acid
• Synonyms: (4-(2-(((Benzyloxy)carbonyl)amino)ethyl)phenyl)boronic acid; 4-{2-[(Benzyloxycarbonyl)amino]ethyl}benzeneboronic acid; 4-(2-Aminoethyl)benzeneboronic acid, N-CBZ protected 98%

Database IDs

• CAS Number: 957034-40-1
• MDL Number: MFCD09258749
• PubChem SID: 162078760
• PubChem CID: 44119793

CALCULATED PROPERTIES

• Acid pKa: 8.7523575
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.2369585
• LogD (pH = 7.4): 3.218423
• Log P: 3.2372
• Molar Refractivity: 79.5119 cm^3
• Polarizability: 32.387375 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-165°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%