[2-fluoro-4-(propylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 299057
• Molecular Formular: C10H13BFNO3
• Molecular Mass: 225.0245232
• Monoisotopic Mass: 225.0972519
• SMILES: B(c1ccc(cc1F)C(=O)NCCC)(O)O
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)F)B(O)O
• InChI: InChI=1S/C10H13BFNO3/c1-2-5-13-10(14)7-3-4-8(11(15)16)9(12)6-7/h3-4,6,15-16H,2,5H2,1H3,(H,13,14)
• InChIKey: SXQWRTZBIPCZGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-4-(propylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 2-fluoro-4-(propylcarbamoyl)phenylboronic acid
• Synonyms: 2-Fluoro-4-(n-propylcarbamoyl)benzeneboronic acid

Database IDs

• MDL Number: MFCD22125125
• PubChem SID: 180684588
• PubChem CID: 73996101

CALCULATED PROPERTIES

• Acid pKa: 8.056236
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4868015
• LogD (pH = 7.4): 1.4017795
• Log P: 1.488
• Molar Refractivity: 54.0676 cm^3
• Polarizability: 21.622051 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%