{2-fluoro-5-[(propan-2-yl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 98175
• Molecular Formular: C10H13BFNO3
• Molecular Mass: 225.0245232
• Monoisotopic Mass: 225.0972519
• SMILES: B(c1c(ccc(c1)C(=O)NC(C)C)F)(O)O
• Canonical SMILES: CC(NC(=O)c1ccc(c(c1)B(O)O)F)C
• InChI: InChI=1S/C10H13BFNO3/c1-6(2)13-10(14)7-3-4-9(12)8(5-7)11(15)16/h3-6,15-16H,1-2H3,(H,13,14)
• InChIKey: NCRUGKRIPMSQHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-fluoro-5-[(propan-2-yl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 2-fluoro-5-(isopropylcarbamoyl)phenylboronic acid
• Synonyms: 3-Borono-4-fluoro-N-isopropylbenzamide; 3-Borono-4-fluoro-N-(propan-2-yl)benzamide; 2-Fluoro-5-(isopropylcarbamoyl)benzeneboronic acid 98%

Database IDs

• CAS Number: 874289-49-3
• MDL Number: MFCD08235103
• PubChem SID: 162084633
• PubChem CID: 44717605

CALCULATED PROPERTIES

• Acid pKa: 8.056931
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4313033
• LogD (pH = 7.4): 1.346412
• Log P: 1.4325
• Molar Refractivity: 53.9624 cm^3
• Polarizability: 21.62063 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-203°C°C

Safety Information

• Storage Warning: Irritant/Keep Cold