{3-[benzyl(ethyl)carbamoyl]-4-fluorophenyl}boronic acid

• ChemBase ID: 298965
• Molecular Formular: C16H17BFNO3
• Molecular Mass: 301.1204832
• Monoisotopic Mass: 301.12855203
• SMILES: C(c1ccccc1)N(C(=O)c1cc(ccc1F)B(O)O)CC
• Canonical SMILES: CCN(C(=O)c1cc(ccc1F)B(O)O)Cc1ccccc1
• InChI: InChI=1S/C16H17BFNO3/c1-2-19(11-12-6-4-3-5-7-12)16(20)14-10-13(17(21)22)8-9-15(14)18/h3-10,21-22H,2,11H2,1H3
• InChIKey: XJQIDURCDMESBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[benzyl(ethyl)carbamoyl]-4-fluorophenyl}boronic acid
• IUPAC Traditional name: 3-[benzyl(ethyl)carbamoyl]-4-fluorophenylboronic acid
• Synonyms: 3-[Benzyl(ethyl)carbamoyl]-4-fluorobenzeneboronic acid; 3-苄基(乙基)氨甲酰基-4-氟苯硼酸

Database IDs

• MDL Number: MFCD20040268
• PubChem SID: 180684496
• PubChem CID: 73996027

CALCULATED PROPERTIES

• Acid pKa: 8.658905
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0422006
• LogD (pH = 7.4): 3.019333
• Log P: 3.0425
• Molar Refractivity: 79.0529 cm^3
• Polarizability: 31.14694 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• 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%