{4-[(2-phenylethyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 91337
• Molecular Formular: C15H16BNO3
• Molecular Mass: 269.10344
• Monoisotopic Mass: 269.12232378
• SMILES: B(c1ccc(cc1)C(=O)NCCc1ccccc1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)C(=O)NCCc1ccccc1)O
• InChI: InChI=1S/C15H16BNO3/c18-15(13-6-8-14(9-7-13)16(19)20)17-11-10-12-4-2-1-3-5-12/h1-9,19-20H,10-11H2,(H,17,18)
• InChIKey: VTXXKSNJPIRHMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-phenylethyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(2-phenylethyl)carbamoyl]phenylboronic acid
• Synonyms: 4-[(2-Phenylethyl)carbamoyl]benzeneboronic acid 98%

Database IDs

• MDL Number: MFCD09027209
• PubChem SID: 162078041
• PubChem CID: 22346976

CALCULATED PROPERTIES

• Acid pKa: 8.598286
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5653555
• LogD (pH = 7.4): 2.539166
• Log P: 2.5657
• Molar Refractivity: 73.9462 cm^3
• Polarizability: 29.640917 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant