[3-(butylcarbamoyl)-4-fluorophenyl]boronic acid

• ChemBase ID: 98041
• Molecular Formular: C11H15BFNO3
• Molecular Mass: 239.0511032
• Monoisotopic Mass: 239.11290197
• SMILES: B(c1cc(c(cc1)F)C(=O)NCCCC)(O)O
• Canonical SMILES: CCCCNC(=O)c1cc(ccc1F)B(O)O
• InChI: InChI=1S/C11H15BFNO3/c1-2-3-6-14-11(15)9-7-8(12(16)17)4-5-10(9)13/h4-5,7,16-17H,2-3,6H2,1H3,(H,14,15)
• InChIKey: FYINHVVQWXVREN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(butylcarbamoyl)-4-fluorophenyl]boronic acid
• IUPAC Traditional name: 3-(butylcarbamoyl)-4-fluorophenylboronic acid
• Synonyms: 3-(Butylcarbamoyl)-4-fluorobenzeneboronic acid 98%

Database IDs

• CAS Number: 874219-23-5
• MDL Number: MFCD08235042
• PubChem SID: 162084507
• PubChem CID: 44717581

CALCULATED PROPERTIES

• Acid pKa: 8.660373
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8840015
• LogD (pH = 7.4): 1.8612092
• Log P: 1.8843
• Molar Refractivity: 58.6686 cm^3
• Polarizability: 23.446579 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242-244°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon