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

• ChemBase ID: 97969
• Molecular Formular: C13H17BFNO3
• Molecular Mass: 265.0883832
• Monoisotopic Mass: 265.12855203
• SMILES: B(c1cc(cc(c1)F)C(=O)NC1CCCCC1)(O)O
• Canonical SMILES: Fc1cc(cc(c1)B(O)O)C(=O)NC1CCCCC1
• InChI: InChI=1S/C13H17BFNO3/c15-11-7-9(6-10(8-11)14(18)19)13(17)16-12-4-2-1-3-5-12/h6-8,12,18-19H,1-5H2,(H,16,17)
• InChIKey: DYUMHPWTMLPIFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclohexylcarbamoyl)-5-fluorophenyl]boronic acid
• IUPAC Traditional name: 3-(cyclohexylcarbamoyl)-5-fluorophenylboronic acid
• Synonyms: 3-(Cyclohexylcarbamoyl)-5-fluorobenzeneboronic acid 98%; 3-Cyclohexylcarbamoyl-5-fluorobenzeneboronic acid; (3-(Cyclohexylcarbamoyl)-5-fluorophenyl)boronic acid; 3-环己基氨甲酰基-5-氟苯硼酸

Database IDs

• CAS Number: 874219-42-8
• MDL Number: MFCD08235059
• PubChem SID: 162084446
• PubChem CID: 44717540

CALCULATED PROPERTIES

• Acid pKa: 8.444753
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2615097
• LogD (pH = 7.4): 2.2246847
• Log P: 2.262
• Molar Refractivity: 65.8092 cm^3
• Polarizability: 26.391058 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239-241°C; 239-241°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: 98%