{3-[cyclohexyl(methyl)carbamoyl]-2-fluorophenyl}boronic acid

• ChemBase ID: 299240
• Molecular Formular: C14H19BFNO3
• Molecular Mass: 279.1149632
• Monoisotopic Mass: 279.14420209
• SMILES: B(c1cccc(c1F)C(=O)N(C)C1CCCCC1)(O)O
• Canonical SMILES: OB(c1cccc(c1F)C(=O)N(C1CCCCC1)C)O
• InChI: InChI=1S/C14H19BFNO3/c1-17(10-6-3-2-4-7-10)14(18)11-8-5-9-12(13(11)16)15(19)20/h5,8-10,19-20H,2-4,6-7H2,1H3
• InChIKey: AXYMMNCZFZSZII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[cyclohexyl(methyl)carbamoyl]-2-fluorophenyl}boronic acid
• IUPAC Traditional name: 3-[cyclohexyl(methyl)carbamoyl]-2-fluorophenylboronic acid
• Synonyms: 3-[Cyclohexyl(methyl)carbamoyl]-2-fluorobenzeneboronic acid

Database IDs

• MDL Number: MFCD22682852
• PubChem SID: 180684771
• PubChem CID: 73996220

CALCULATED PROPERTIES

• Acid pKa: 8.076993
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5073574
• LogD (pH = 7.4): 2.4259543
• Log P: 2.5085
• Molar Refractivity: 70.7059 cm^3
• Polarizability: 28.224876 Å^3
• Polar Surface Area: 60.77 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: 26-37-60
• 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%