[2-chloro-4-(cyclohexylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 298710
• Molecular Formular: C13H17BClNO3
• Molecular Mass: 281.54298
• Monoisotopic Mass: 281.09900149
• SMILES: B(c1ccc(cc1Cl)C(=O)NC1CCCCC1)(O)O
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)B(O)O)NC1CCCCC1
• InChI: InChI=1S/C13H17BClNO3/c15-12-8-9(6-7-11(12)14(18)19)13(17)16-10-4-2-1-3-5-10/h6-8,10,18-19H,1-5H2,(H,16,17)
• InChIKey: GVMZGTPRDKTZFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-4-(cyclohexylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 2-chloro-4-(cyclohexylcarbamoyl)phenylboronic acid
• Synonyms: 2-Chloro-4-(cyclohexylcarbamoyl)phenylboronic acid; 2-Chloro-4-(cyclohexylcarbamoyl)benzeneboronic acid; 2-氯-4-(环己基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD22125071
• PubChem SID: 180684241
• PubChem CID: 73995814

CALCULATED PROPERTIES

• Acid pKa: 8.26212
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6397536
• LogD (pH = 7.4): 2.5848713
• Log P: 2.6405
• Molar Refractivity: 70.3976 cm^3
• Polarizability: 28.593382 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• 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%