{3-fluoro-4-[(pyridin-2-yl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 298506
• Molecular Formular: C12H10BFN2O3
• Molecular Mass: 260.0288032
• Monoisotopic Mass: 260.07685081
• SMILES: B(c1ccc(c(c1)F)C(=O)Nc1ccccn1)(O)O
• Canonical SMILES: O=C(c1ccc(cc1F)B(O)O)Nc1ccccn1
• InChI: InChI=1S/C12H10BFN2O3/c14-10-7-8(13(18)19)4-5-9(10)12(17)16-11-3-1-2-6-15-11/h1-7,18-19H,(H,15,16,17)
• InChIKey: CIQKUPRZPUUGGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-fluoro-4-[(pyridin-2-yl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-fluoro-4-[(pyridin-2-yl)carbamoyl]phenylboronic acid
• Synonyms: 3-Fluoro-4-(2-pyridylcarbamoyl)phenylboronic acid; 3-Fluoro-4-(2-pyridylcarbamoyl)benzeneboronic acid; 3-氟-4-(2-吡啶基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD20265181
• PubChem SID: 180684037
• PubChem CID: 73995642

CALCULATED PROPERTIES

• Acid pKa: 8.409861
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2207167
• LogD (pH = 7.4): 2.181595
• Log P: 2.2219
• Molar Refractivity: 64.51 cm^3
• Polarizability: 24.96582 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3
• 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%