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

• ChemBase ID: 99681
• Molecular Formular: C12H15BFNO3
• Molecular Mass: 251.0618032
• Monoisotopic Mass: 251.11290197
• SMILES: B(c1cc(c(cc1)C(=O)NC1CCCC1)F)(O)O
• Canonical SMILES: O=C(c1ccc(cc1F)B(O)O)NC1CCCC1
• InChI: InChI=1S/C12H15BFNO3/c14-11-7-8(13(17)18)5-6-10(11)12(16)15-9-3-1-2-4-9/h5-7,9,17-18H,1-4H2,(H,15,16)
• InChIKey: SWBPFXPFINCJIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(cyclopentylcarbamoyl)-3-fluorophenyl]boronic acid
• IUPAC Traditional name: 4-(cyclopentylcarbamoyl)-3-fluorophenylboronic acid
• Synonyms: N-Cyclopentyl 4-borono-2-fluorobenzamide; 4-(Cyclopentylcarbamoyl)-3-fluorobenzeneboronic acid 98%; (4-(Cyclopentylcarbamoyl)-3-fluorophenyl)boronic acid

Database IDs

• CAS Number: 957034-70-7
• MDL Number: MFCD09475825
• PubChem SID: 162085938
• PubChem CID: 44717683

CALCULATED PROPERTIES

• Acid pKa: 8.469227
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8652365
• LogD (pH = 7.4): 1.8303479
• Log P: 1.8657
• Molar Refractivity: 61.2082 cm^3
• Polarizability: 24.564339 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%