{5-benzyl-2-chloro-3-[(propan-2-yl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 298906
• Molecular Formular: C17H19BClNO3
• Molecular Mass: 331.60166
• Monoisotopic Mass: 331.11465155
• SMILES: C(c1ccccc1)c1cc(c(c(c1)B(O)O)Cl)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cc(Cc2ccccc2)cc(c1Cl)B(O)O)C
• InChI: InChI=1S/C17H19BClNO3/c1-11(2)20-17(21)14-9-13(8-12-6-4-3-5-7-12)10-15(16(14)19)18(22)23/h3-7,9-11,22-23H,8H2,1-2H3,(H,20,21)
• InChIKey: GHGXXVCRINRMSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-benzyl-2-chloro-3-[(propan-2-yl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 5-benzyl-2-chloro-3-(isopropylcarbamoyl)phenylboronic acid
• Synonyms: 5-Benzyl(isopropyl)carbamoyl-2-chlorophenylboronic acid; 5-Benzyl(isopropyl)carbamoyl-2-chlorobenzeneboronic acid; 5-苄基(异丙基)甲酰胺基-2-氯苯硼酸

Database IDs

• MDL Number: MFCD22125093
• PubChem SID: 180684437
• PubChem CID: 73995977

CALCULATED PROPERTIES

• Acid pKa: 8.290167
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.8910003
• LogD (pH = 7.4): 3.839353
• Log P: 3.8917
• Molar Refractivity: 88.288 cm^3
• Polarizability: 35.138805 Å^3
• Polar Surface Area: 69.56 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%