(3-fluoro-5-{[(4-methoxyphenyl)methyl]carbamoyl}phenyl)boronic acid

• ChemBase ID: 298915
• Molecular Formular: C15H15BFNO4
• Molecular Mass: 303.0933032
• Monoisotopic Mass: 303.10781659
• SMILES: Fc1cc(cc(c1)C(=O)NCc1ccc(cc1)OC)B(O)O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cc(F)cc(c1)B(O)O
• InChI: InChI=1S/C15H15BFNO4/c1-22-14-4-2-10(3-5-14)9-18-15(19)11-6-12(16(20)21)8-13(17)7-11/h2-8,20-21H,9H2,1H3,(H,18,19)
• InChIKey: IPNRRURMQDNLFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-5-{[(4-methoxyphenyl)methyl]carbamoyl}phenyl)boronic acid
• IUPAC Traditional name: 3-fluoro-5-{[(4-methoxyphenyl)methyl]carbamoyl}phenylboronic acid
• Synonyms: 3-Fluoro-5-(4-methoxybenzylcarbamoyl)benzeneboronic acid; 3-氟-5-(4-甲氧基苄基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD20265351
• PubChem SID: 180684446
• PubChem CID: 73995986

CALCULATED PROPERTIES

• Acid pKa: 8.444707
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2003095
• LogD (pH = 7.4): 2.1634808
• Log P: 2.2008
• Molar Refractivity: 75.8708 cm^3
• Polarizability: 30.017933 Å^3
• Polar Surface Area: 78.79 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%