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

• ChemBase ID: 298561
• Molecular Formular: C12H10BFN2O3
• Molecular Mass: 260.0288032
• Monoisotopic Mass: 260.07685081
• SMILES: B(c1ccc(c(c1)C(=O)Nc1ccccn1)F)(O)O
• Canonical SMILES: OB(c1ccc(c(c1)C(=O)Nc1ccccn1)F)O
• InChI: InChI=1S/C12H10BFN2O3/c14-10-5-4-8(13(18)19)7-9(10)12(17)16-11-3-1-2-6-15-11/h1-7,18-19H,(H,15,16,17)
• InChIKey: DJNCGHBHBJUZKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20040156
• PubChem SID: 180684092
• PubChem CID: 73995690

CALCULATED PROPERTIES

• Acid pKa: 8.646616
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2209394
• LogD (pH = 7.4): 2.198079
• Log P: 2.2219
• Molar Refractivity: 64.51 cm^3
• Polarizability: 24.964254 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
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%