[5-(cyclohexylcarbamoyl)-2-fluorophenyl]boronic acid

• ChemBase ID: 98133
• Molecular Formular: C13H17BFNO3
• Molecular Mass: 265.0883832
• Monoisotopic Mass: 265.12855203
• SMILES: B(c1c(ccc(c1)C(=O)NC1CCCCC1)F)(O)O
• Canonical SMILES: O=C(c1ccc(c(c1)B(O)O)F)NC1CCCCC1
• InChI: InChI=1S/C13H17BFNO3/c15-12-7-6-9(8-11(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: YASQSGZTGZDSLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(cyclohexylcarbamoyl)-2-fluorophenyl]boronic acid
• IUPAC Traditional name: 5-(cyclohexylcarbamoyl)-2-fluorophenylboronic acid
• Synonyms: 5-(Cyclohexylcarbamoyl)-2-fluorobenzeneboronic acid 98%; 5-Cyclohexylcarbamoyl-2-fluorobenzeneboronic acid; (5-(Cyclohexylcarbamoyl)-2-fluorophenyl)boronic acid; 5-环己基氨甲酰基-2-氟苯硼酸

Database IDs

• CAS Number: 874289-44-8
• MDL Number: MFCD08235096
• PubChem SID: 162084594
• PubChem CID: 44717601

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 8.056915
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2608032
• LogD (pH = 7.4): 2.1759093
• Log P: 2.262
• Molar Refractivity: 65.8092 cm^3
• Polarizability: 26.392187 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 164°C; 164°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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%; 98%