[4-fluoro-3-(propylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 97963
• Molecular Formular: C10H13BFNO3
• Molecular Mass: 225.0245232
• Monoisotopic Mass: 225.0972519
• SMILES: B(c1cc(c(cc1)F)C(=O)NCCC)(O)O
• Canonical SMILES: CCCNC(=O)c1cc(ccc1F)B(O)O
• InChI: InChI=1S/C10H13BFNO3/c1-2-5-13-10(14)8-6-7(11(15)16)3-4-9(8)12/h3-4,6,15-16H,2,5H2,1H3,(H,13,14)
• InChIKey: GFXXWQFBQBTTAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-fluoro-3-(propylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-fluoro-3-(propylcarbamoyl)phenylboronic acid
• Synonyms: 4-Fluoro-3-(propylcarbamoyl)benzeneboronic acid 98%

Database IDs

• CAS Number: 874219-32-6
• MDL Number: MFCD08235051
• PubChem SID: 162084440
• PubChem CID: 44717536

CALCULATED PROPERTIES

• Acid pKa: 8.660373
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4877015
• LogD (pH = 7.4): 1.4649092
• Log P: 1.488
• Molar Refractivity: 54.0676 cm^3
• Polarizability: 21.620153 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107°C

Safety Information

• Storage Warning: Irritant/Keep Cold