[5-(butylcarbamoyl)-2-fluorophenyl]boronic acid

• ChemBase ID: 98082
• Molecular Formular: C11H15BFNO3
• Molecular Mass: 239.0511032
• Monoisotopic Mass: 239.11290197
• SMILES: B(c1c(ccc(c1)C(=O)NCCCC)F)(O)O
• Canonical SMILES: CCCCNC(=O)c1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C11H15BFNO3/c1-2-3-6-14-11(15)8-4-5-10(13)9(7-8)12(16)17/h4-5,7,16-17H,2-3,6H2,1H3,(H,14,15)
• InChIKey: YFCRSIAYLGXFOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(butylcarbamoyl)-2-fluorophenyl]boronic acid
• IUPAC Traditional name: 5-(butylcarbamoyl)-2-fluorophenylboronic acid
• Synonyms: (5-(ButylcarbaMoyl)-2-fluorophenyl)boronic acid; 5-(Butylcarbamoyl)-2-fluorobenzeneboronic acid 98%

Database IDs

• CAS Number: 874289-50-6
• MDL Number: MFCD08235104
• PubChem SID: 162084548
• PubChem CID: 44717597

CALCULATED PROPERTIES

• Acid pKa: 8.05705
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8831036
• LogD (pH = 7.4): 1.7982335
• Log P: 1.8843
• Molar Refractivity: 58.6686 cm^3
• Polarizability: 23.447086 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-176°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%