(2,6-difluoropyridin-3-yl)boronic acid hydrate

• ChemBase ID: 99405
• Molecular Formular: C5H6BF2NO3
• Molecular Mass: 176.9138464
• Monoisotopic Mass: 177.0408799
• SMILES: n1c(c(ccc1F)B(O)O)F.O
• Canonical SMILES: OB(c1ccc(nc1F)F)O.O
• InChI: InChI=1S/C5H4BF2NO2.H2O/c7-4-2-1-3(6(10)11)5(8)9-4;/h1-2,10-11H;1H2
• InChIKey: UROAWUNJFURWIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-difluoropyridin-3-yl)boronic acid hydrate
• IUPAC Traditional name: 2,6-difluoropyridin-3-ylboronic acid hydrate
• Synonyms: 2,6-Difluoropyridine-3-boronic acid hydrate

Database IDs

• CAS Number: 1072952-27-2
• MDL Number: MFCD06657881
• PubChem SID: 162085673
• PubChem CID: 44717711

CALCULATED PROPERTIES

• Acid pKa: 7.903357
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.519597
• LogD (pH = 7.4): 1.4032437
• Log P: 1.5213
• Molar Refractivity: 30.9088 cm^3
• Polarizability: 12.254803 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%