[3-(cyclohexylcarbamoyl)-4-fluorophenyl]boronic acid

• ChemBase ID: 98056
• Molecular Formular: C13H17BFNO3
• Molecular Mass: 265.0883832
• Monoisotopic Mass: 265.12855203
• SMILES: B(c1cc(c(cc1)F)C(=O)NC1CCCCC1)(O)O
• Canonical SMILES: OB(c1ccc(c(c1)C(=O)NC1CCCCC1)F)O
• InChI: InChI=1S/C13H17BFNO3/c15-12-7-6-9(14(18)19)8-11(12)13(17)16-10-4-2-1-3-5-10/h6-8,10,18-19H,1-5H2,(H,16,17)
• InChIKey: BQJKBHZFHLACBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclohexylcarbamoyl)-4-fluorophenyl]boronic acid
• IUPAC Traditional name: 3-(cyclohexylcarbamoyl)-4-fluorophenylboronic acid
• Synonyms: 5-Borono-N-cyclohexyl-2-fluorobenzamide; 3-(Cyclohexylcarbamoyl)-4-fluorobenzeneboronic acid 98%; 3-Cyclohexylcarbamoyl-4-fluorobenzeneboronic acid; (3-(Cyclohexylcarbamoyl)-4-fluorophenyl)boronic acid; 3-环己基氨甲酰基-4-氟苯硼酸

Database IDs

• CAS Number: 874219-24-6
• MDL Number: MFCD08235043
• PubChem SID: 162084522
• PubChem CID: 44717586

CALCULATED PROPERTIES

• Acid pKa: 8.660225
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2617013
• LogD (pH = 7.4): 2.2389014
• Log P: 2.262
• Molar Refractivity: 65.8092 cm^3
• Polarizability: 26.391676 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231-233°C; 231-233°C

Safety Information

• Storage Warning: Harmful/Keep Cold/Store under Argon
• 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%