{4-[(2,5-dimethylphenyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 87959
• Molecular Formular: C15H16BNO3
• Molecular Mass: 269.10344
• Monoisotopic Mass: 269.12232378
• SMILES: B(c1ccc(cc1)C(=O)Nc1c(ccc(c1)C)C)(O)O
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)c1ccc(cc1)B(O)O)C
• InChI: InChI=1S/C15H16BNO3/c1-10-3-4-11(2)14(9-10)17-15(18)12-5-7-13(8-6-12)16(19)20/h3-9,19-20H,1-2H3,(H,17,18)
• InChIKey: HCANATQAPBZHDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2,5-dimethylphenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(2,5-dimethylphenyl)carbamoyl]phenylboronic acid
• Synonyms: 4-Borono-N-(2,5-dimethylphenyl)benzamide; 4-[(2,5-Dimethylphenyl)carbamoyl]benzeneboronic acid 96%; 4-(2,5-Dimethylphenylaminocarbonyl)phenylboronic acid; 4-(2,5-Dimethylphenylcarbamoyl)benzeneboronic acid; 4-(2,5-二甲基苯基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 913835-40-2
• MDL Number: MFCD09027214
• PubChem SID: 162074999
• PubChem CID: 44119163

CALCULATED PROPERTIES

• Acid pKa: 8.54443
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.6297102
• LogD (pH = 7.4): 3.6001806
• Log P: 3.6301
• Molar Refractivity: 76.2194 cm^3
• Polarizability: 29.669352 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%