{5-[benzyl(ethyl)carbamoyl]-2-chlorophenyl}boronic acid

• ChemBase ID: 298652
• Molecular Formular: C16H17BClNO3
• Molecular Mass: 317.57508
• Monoisotopic Mass: 317.09900149
• SMILES: C(c1ccccc1)N(C(=O)c1ccc(c(c1)B(O)O)Cl)CC
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)B(O)O)Cl)Cc1ccccc1
• InChI: InChI=1S/C16H17BClNO3/c1-2-19(11-12-6-4-3-5-7-12)16(20)13-8-9-15(18)14(10-13)17(21)22/h3-10,21-22H,2,11H2,1H3
• InChIKey: RCIJHEIPQBGXBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[benzyl(ethyl)carbamoyl]-2-chlorophenyl}boronic acid
• IUPAC Traditional name: 5-[benzyl(ethyl)carbamoyl]-2-chlorophenylboronic acid
• Synonyms: 5-Benzyl(ethyl)carbamoyl-2-chlorophenylboronic acid; 5-[Benzyl(ethyl)carbamoyl]-2-chlorobenzeneboronic acid; 5-苄基(乙基)甲酰胺基-2-氯-苯硼酸

Database IDs

• MDL Number: MFCD22125065
• PubChem SID: 180684183
• PubChem CID: 73995767

CALCULATED PROPERTIES

• Acid pKa: 8.269776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4202666
• LogD (pH = 7.4): 3.3662882
• Log P: 3.421
• Molar Refractivity: 83.6413 cm^3
• Polarizability: 33.363396 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%