(2-fluoropyridin-3-yl)boronic acid hydrate

• ChemBase ID: 12408
• Molecular Formular: C5H7BFNO3
• Molecular Mass: 158.9233832
• Monoisotopic Mass: 159.05030171
• SMILES: c1cnc(c(c1)B(O)O)F.O
• Canonical SMILES: OB(c1cccnc1F)O.O
• InChI: InChI=1S/C5H5BFNO2.H2O/c7-5-4(6(9)10)2-1-3-8-5;/h1-3,9-10H;1H2
• InChIKey: AJMBTFGSRKFCLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoropyridin-3-yl)boronic acid hydrate
• IUPAC Traditional name: 2-fluoropyridin-3-ylboronic acid hydrate
• Synonyms: 2-Fluoropyridine-3-boronic acid hydrate

Database IDs

• CAS Number: 174669-73-9
• MDL Number: MFCD04038758
• PubChem SID: 160975715
• PubChem CID: 2783269

CALCULATED PROPERTIES

• Acid pKa: 7.8409777
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.92263454
• LogD (pH = 7.4): 0.7908389
• Log P: 0.9246
• Molar Refractivity: 29.6777 cm^3
• Polarizability: 12.39907 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%