[5-benzyl-2-chloro-3-(phenylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 298582
• Molecular Formular: C20H17BClNO3
• Molecular Mass: 365.61788
• Monoisotopic Mass: 365.09900149
• SMILES: C(c1ccccc1)c1cc(c(c(c1)B(O)O)Cl)C(=O)Nc1ccccc1
• Canonical SMILES: OB(c1cc(Cc2ccccc2)cc(c1Cl)C(=O)Nc1ccccc1)O
• InChI: InChI=1S/C20H17BClNO3/c22-19-17(20(24)23-16-9-5-2-6-10-16)12-15(13-18(19)21(25)26)11-14-7-3-1-4-8-14/h1-10,12-13,25-26H,11H2,(H,23,24)
• InChIKey: HQYPJCKYTQYZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-benzyl-2-chloro-3-(phenylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 5-benzyl-2-chloro-3-(phenylcarbamoyl)phenylboronic acid
• Synonyms: 5-Benzyl(phenyl)carbamoyl-2-chlorophenylboronic acid; 5-Benzyl(phenyl)carbamoyl-2-chlorobenzeneboronic acid; 5-苄基(苯基)甲酰胺基-2-氯苯硼酸

Database IDs

• MDL Number: MFCD22125052
• PubChem SID: 180684113
• PubChem CID: 73995707

CALCULATED PROPERTIES

• Acid pKa: 8.281862
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.293687
• LogD (pH = 7.4): 5.2411017
• Log P: 5.2944
• Molar Refractivity: 100.679 cm^3
• Polarizability: 39.387062 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

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%