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

• ChemBase ID: 298575
• Molecular Formular: C15H14BF2NO3
• Molecular Mass: 305.0843664
• Monoisotopic Mass: 305.10348015
• SMILES: B(c1cc(ccc1F)C(=O)NCc1ccc(c(c1)F)C)(O)O
• Canonical SMILES: O=C(c1ccc(c(c1)B(O)O)F)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C15H14BF2NO3/c1-9-2-3-10(6-14(9)18)8-19-15(20)11-4-5-13(17)12(7-11)16(21)22/h2-7,21-22H,8H2,1H3,(H,19,20)
• InChIKey: LZBLIQJRKZLMQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-5-{[(3-fluoro-4-methylphenyl)methyl]carbamoyl}phenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-5-{[(3-fluoro-4-methylphenyl)methyl]carbamoyl}phenylboronic acid
• Synonyms: 2-Fluoro-5-(3-fluoro-4-methylbenzylcarbamoyl)benzeneboronic acid; 2-氟-5-(3-氟-4-甲基苄基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD20040159
• PubChem SID: 180684106
• PubChem CID: 73995702

CALCULATED PROPERTIES

• Acid pKa: 8.056876
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.0590034
• LogD (pH = 7.4): 2.9741023
• Log P: 3.0602
• Molar Refractivity: 74.6652 cm^3
• Polarizability: 28.971634 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• 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-P501A

Product Information

• Purity: 97%