{2-chloro-5-[(2,6-diethylphenyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 299007
• Molecular Formular: C17H19BClNO3
• Molecular Mass: 331.60166
• Monoisotopic Mass: 331.11465155
• SMILES: B(c1cc(ccc1Cl)C(=O)Nc1c(cccc1CC)CC)(O)O
• Canonical SMILES: CCc1cccc(c1NC(=O)c1ccc(c(c1)B(O)O)Cl)CC
• InChI: InChI=1S/C17H19BClNO3/c1-3-11-6-5-7-12(4-2)16(11)20-17(21)13-8-9-15(19)14(10-13)18(22)23/h5-10,22-23H,3-4H2,1-2H3,(H,20,21)
• InChIKey: WJZPELCWAPVNFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-chloro-5-[(2,6-diethylphenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 2-chloro-5-[(2,6-diethylphenyl)carbamoyl]phenylboronic acid
• Synonyms: 2-Chloro-5-(2,6-diethylphenylcarbamoyl)phenylboronic acid; 2-Chloro-5-(2,6-diethylphenylcarbamoyl)benzeneboronic acid; 2-氯-5-(2,6-二乙基苯基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD22125108
• PubChem SID: 180684538
• PubChem CID: 73996062

CALCULATED PROPERTIES

• Acid pKa: 8.262655
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.9399548
• LogD (pH = 7.4): 4.8851385
• Log P: 4.9407
• Molar Refractivity: 90.2262 cm^3
• Polarizability: 35.232704 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%