{5-[(4-butylphenyl)carbamoyl]-2-chlorophenyl}boronic acid

• ChemBase ID: 298651
• Molecular Formular: C17H19BClNO3
• Molecular Mass: 331.60166
• Monoisotopic Mass: 331.11465155
• SMILES: C(CCC)c1ccc(cc1)NC(=O)c1ccc(c(c1)B(O)O)Cl
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)c1ccc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C17H19BClNO3/c1-2-3-4-12-5-8-14(9-6-12)20-17(21)13-7-10-16(19)15(11-13)18(22)23/h5-11,22-23H,2-4H2,1H3,(H,20,21)
• InChIKey: RHJMNXAZTFAMMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(4-butylphenyl)carbamoyl]-2-chlorophenyl}boronic acid
• IUPAC Traditional name: 5-[(4-butylphenyl)carbamoyl]-2-chlorophenylboronic acid
• Synonyms: 5-(4-n-Butylphenylcarbamoyl)-2-chlorophenylboronic acid; 5-(4-n-Butylphenylcarbamoyl)-2-chlorobenzeneboronic acid; 5-(4-正丁基苯基甲酰胺基)-2-氯苯硼酸

Database IDs

• MDL Number: MFCD22125064
• PubChem SID: 180684182
• PubChem CID: 73995766

CALCULATED PROPERTIES

• Acid pKa: 8.2626705
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.869055
• LogD (pH = 7.4): 4.8142405
• Log P: 4.8698
• Molar Refractivity: 89.786 cm^3
• Polarizability: 35.308357 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6
• 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%