{4-[benzyl(ethyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 87943
• Molecular Formular: C16H18BNO3
• Molecular Mass: 283.13002
• Monoisotopic Mass: 283.13797384
• SMILES: B(c1ccc(cc1)C(=O)N(CC)Cc1ccccc1)(O)O
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)B(O)O)Cc1ccccc1
• InChI: InChI=1S/C16H18BNO3/c1-2-18(12-13-6-4-3-5-7-13)16(19)14-8-10-15(11-9-14)17(20)21/h3-11,20-21H,2,12H2,1H3
• InChIKey: JXQDQZJKWVFJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[benzyl(ethyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[benzyl(ethyl)carbamoyl]phenylboronic acid
• Synonyms: N-Benzyl-N-ethyl 4-boronobenzamide; 4-[Benzyl(ethyl)carbamoyl]benzeneboronic acid 98%; N-Benzyl-N-ethyl-4-boronobenzamide; 4-[Benzyl(ethyl)carbamoyl]phenylboronic acid; 4-[Benzyl(ethyl)carbamoyl]benzeneboronic acid; 4-[苄基(乙基)氨甲酰基]苯硼酸

Database IDs

• CAS Number: 913835-41-3
• MDL Number: MFCD09027215
• PubChem SID: 162074983
• PubChem CID: 44119167

CALCULATED PROPERTIES

• Acid pKa: 8.593717
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.902652
• LogD (pH = 7.4): 2.8761938
• Log P: 2.903
• Molar Refractivity: 78.8365 cm^3
• Polarizability: 31.481382 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-145°C

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: 98%