{3-[benzyl(methyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 87951
• Molecular Formular: C15H16BNO3
• Molecular Mass: 269.10344
• Monoisotopic Mass: 269.12232378
• SMILES: B(c1cccc(c1)C(=O)N(Cc1ccccc1)C)(O)O
• Canonical SMILES: CN(C(=O)c1cccc(c1)B(O)O)Cc1ccccc1
• InChI: InChI=1S/C15H16BNO3/c1-17(11-12-6-3-2-4-7-12)15(18)13-8-5-9-14(10-13)16(19)20/h2-10,19-20H,11H2,1H3
• InChIKey: SZEATPHXIPBXGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[benzyl(methyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[benzyl(methyl)carbamoyl]phenylboronic acid
• Synonyms: 3-[N-Benzyl-N-(methylaminocarbonyl)]benzeneboronic acid 97%

Database IDs

• CAS Number: 874460-01-2
• MDL Number: MFCD09027200
• PubChem SID: 162074991
• PubChem CID: 44119158

CALCULATED PROPERTIES

• Acid pKa: 8.607787
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.560163
• LogD (pH = 7.4): 2.534524
• Log P: 2.5605
• Molar Refractivity: 74.0879 cm^3
• Polarizability: 29.637775 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant