[3-fluoro-5-(propylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 97967
• Molecular Formular: C10H13BFNO3
• Molecular Mass: 225.0245232
• Monoisotopic Mass: 225.0972519
• SMILES: B(c1cc(cc(c1)C(=O)NCCC)F)(O)O
• Canonical SMILES: CCCNC(=O)c1cc(F)cc(c1)B(O)O
• InChI: InChI=1S/C10H13BFNO3/c1-2-3-13-10(14)7-4-8(11(15)16)6-9(12)5-7/h4-6,15-16H,2-3H2,1H3,(H,13,14)
• InChIKey: OCNHZZPUTQZYID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-5-(propylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-5-(propylcarbamoyl)phenylboronic acid
• Synonyms: 3-Fluoro-5-(propylcarbamoyl)benzeneboronic acid 98%; (3-Fluoro-5-(propylcarbamoyl)phenyl)boronic acid

Database IDs

• CAS Number: 874219-37-1
• MDL Number: MFCD08235054
• PubChem SID: 162084444
• PubChem CID: 44717538

CALCULATED PROPERTIES

• Acid pKa: 8.44491
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4875097
• LogD (pH = 7.4): 1.4506975
• Log P: 1.488
• Molar Refractivity: 54.0676 cm^3
• Polarizability: 21.619543 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-97°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%