(5-amino-6-fluoropyridin-3-yl)boronic acid

• ChemBase ID: 801954
• Molecular Formular: C5H6BFN2O2
• Molecular Mass: 155.9227432
• Monoisotopic Mass: 156.05063606
• SMILES: B(O)(O)c1cc(c(nc1)F)N
• Canonical SMILES: OB(c1cnc(c(c1)N)F)O
• InChI: InChI=1S/C5H6BFN2O2/c7-5-4(8)1-3(2-9-5)6(10)11/h1-2,10-11H,8H2
• InChIKey: WGTHBOXEAJNVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-amino-6-fluoropyridin-3-yl)boronic acid
• IUPAC Traditional name: 5-amino-6-fluoropyridin-3-ylboronic acid
• Synonyms: 3-AMINO-2-FLUOROPYRIDINE-5-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.467245
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.14093447
• LogD (pH = 7.4): 0.10589308
• Log P: 0.1414
• Molar Refractivity: 34.3781 cm^3
• Polarizability: 13.57191 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%