[3-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]boronic acid

• ChemBase ID: 298812
• Molecular Formular: C11H13BFNO3
• Molecular Mass: 237.0352232
• Monoisotopic Mass: 237.0972519
• SMILES: B(c1cc(cc(c1)F)C(=O)N1CCCC1)(O)O
• Canonical SMILES: Fc1cc(cc(c1)B(O)O)C(=O)N1CCCC1
• InChI: InChI=1S/C11H13BFNO3/c13-10-6-8(5-9(7-10)12(16)17)11(15)14-3-1-2-4-14/h5-7,16-17H,1-4H2
• InChIKey: XPUNUDDGDYAOFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-5-(pyrrolidine-1-carbonyl)phenylboronic acid
• Synonyms: 3-Fluoro-5-(1-pyrrolidinylcarbonyl)phenylboronic acid; 3-Fluoro-5-(1-pyrrolidinylcarbonyl)benzeneboronic acid; 3-氟-5-(1-吡咯烷基甲酰基)苯硼酸

Database IDs

• MDL Number: MFCD20265305
• PubChem SID: 180684343
• PubChem CID: 73995902

CALCULATED PROPERTIES

• Acid pKa: 8.443603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2485083
• LogD (pH = 7.4): 1.2115898
• Log P: 1.249
• Molar Refractivity: 57.2327 cm^3
• Polarizability: 22.73555 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%