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

• ChemBase ID: 802035
• Molecular Formular: C15H16BNO4
• Molecular Mass: 285.10284
• Monoisotopic Mass: 285.1172384
• SMILES: B(O)(O)c1c(cccc1)CNC(=O)OCc1ccccc1
• Canonical SMILES: O=C(NCc1ccccc1B(O)O)OCc1ccccc1
• InChI: InChI=1S/C15H16BNO4/c18-15(21-11-12-6-2-1-3-7-12)17-10-13-8-4-5-9-14(13)16(19)20/h1-9,19-20H,10-11H2,(H,17,18)
• InChIKey: LVQHJRBYUATSLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-({[(benzyloxy)carbonyl]amino}methyl)phenyl]boronic acid
• IUPAC Traditional name: 2-({[(benzyloxy)carbonyl]amino}methyl)phenylboronic acid
• Synonyms: 2-((BENZYLOXYCARBONYLAMINO)METHYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 1070894-20-0

CALCULATED PROPERTIES

• Acid pKa: 8.65982
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9852011
• LogD (pH = 7.4): 2.9623804
• Log P: 2.9855
• Molar Refractivity: 74.7569 cm^3
• Polarizability: 30.54517 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%