[4-benzyl-3-(tert-butylcarbamoyl)-2-chlorophenyl]boronic acid

• ChemBase ID: 298748
• Molecular Formular: C18H21BClNO3
• Molecular Mass: 345.62824
• Monoisotopic Mass: 345.13030162
• SMILES: C(c1ccccc1)c1c(c(c(cc1)B(O)O)Cl)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1c(ccc(c1Cl)B(O)O)Cc1ccccc1)NC(C)(C)C
• InChI: InChI=1S/C18H21BClNO3/c1-18(2,3)21-17(22)15-13(11-12-7-5-4-6-8-12)9-10-14(16(15)20)19(23)24/h4-10,23-24H,11H2,1-3H3,(H,21,22)
• InChIKey: MPJWFWYLVJKLGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-benzyl-3-(tert-butylcarbamoyl)-2-chlorophenyl]boronic acid
• IUPAC Traditional name: 4-benzyl-3-(tert-butylcarbamoyl)-2-chlorophenylboronic acid
• Synonyms: 4-Benzyl(tert-butyl)carbamoyl-2-chlorophenylboronic acid; 4-Benzyl(tert-butyl)carbamoyl-2-chlorobenzeneboronic acid; 4-苄基(叔丁基)甲酰胺基-2-氯苯硼酸

Database IDs

• MDL Number: MFCD22125074
• PubChem SID: 180684279
• PubChem CID: 73995849

CALCULATED PROPERTIES

• Acid pKa: 8.3674
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.969314
• LogD (pH = 7.4): 3.9256644
• Log P: 3.9699
• Molar Refractivity: 92.9262 cm^3
• Polarizability: 36.981445 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%