{3-[(cyclohexylmethyl)carbamoyl]-5-fluorophenyl}boronic acid

• ChemBase ID: 298522
• Molecular Formular: C14H19BFNO3
• Molecular Mass: 279.1149632
• Monoisotopic Mass: 279.14420209
• SMILES: B(c1cc(cc(c1)F)C(=O)NCC1CCCCC1)(O)O
• Canonical SMILES: Fc1cc(cc(c1)B(O)O)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C14H19BFNO3/c16-13-7-11(6-12(8-13)15(19)20)14(18)17-9-10-4-2-1-3-5-10/h6-8,10,19-20H,1-5,9H2,(H,17,18)
• InChIKey: SBEHLWBETDBHLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(cyclohexylmethyl)carbamoyl]-5-fluorophenyl}boronic acid
• IUPAC Traditional name: 3-(cyclohexylmethylcarbamoyl)-5-fluorophenylboronic acid
• Synonyms: 5-Cyclohexylmethylcarbamoyl-3-fluorobenzeneboronic acid; 5-环己基甲基甲酰胺基-3-氟苯硼酸

Database IDs

• MDL Number: MFCD20040140
• PubChem SID: 180684053
• PubChem CID: 73995657

CALCULATED PROPERTIES

• Acid pKa: 8.4449005
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5752096
• LogD (pH = 7.4): 2.5383968
• Log P: 2.5757
• Molar Refractivity: 70.54 cm^3
• Polarizability: 28.221888 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%