{5-[(2,3-dimethylphenyl)carbamoyl]-2-fluorophenyl}boronic acid

• ChemBase ID: 298842
• Molecular Formular: C15H15BFNO3
• Molecular Mass: 287.0939032
• Monoisotopic Mass: 287.11290197
• SMILES: B(c1cc(ccc1F)C(=O)Nc1cccc(c1C)C)(O)O
• Canonical SMILES: O=C(c1ccc(c(c1)B(O)O)F)Nc1cccc(c1C)C
• InChI: InChI=1S/C15H15BFNO3/c1-9-4-3-5-14(10(9)2)18-15(19)11-6-7-13(17)12(8-11)16(20)21/h3-8,20-21H,1-2H3,(H,18,19)
• InChIKey: DKTAYLQVQVKKFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(2,3-dimethylphenyl)carbamoyl]-2-fluorophenyl}boronic acid
• IUPAC Traditional name: 5-[(2,3-dimethylphenyl)carbamoyl]-2-fluorophenylboronic acid
• Synonyms: 5-(2,3-Dimethylphenylcarbamoyl)-2-fluorophenylboronic acid; 5-(2,3-Dimethylphenylcarbamoyl)-2-fluorobenzeneboronic acid; 5-(2,3-二甲基苯基甲酰胺基)-2-氟苯硼酸

Database IDs

• MDL Number: MFCD20040235
• PubChem SID: 180684373
• PubChem CID: 73995927

CALCULATED PROPERTIES

• Acid pKa: 8.048433
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.76838
• LogD (pH = 7.4): 3.6819704
• Log P: 3.7696
• Molar Refractivity: 76.4358 cm^3
• Polarizability: 29.341593 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%