(2-amino-3-fluoropyridin-4-yl)boronic acid

• ChemBase ID: 807235
• Molecular Formular: C5H6BFN2O2
• Molecular Mass: 155.9227432
• Monoisotopic Mass: 156.05063606
• SMILES: B(O)(O)c1c(c(ncc1)N)F
• Canonical SMILES: OB(c1ccnc(c1F)N)O
• InChI: InChI=1S/C5H6BFN2O2/c7-4-3(6(10)11)1-2-9-5(4)8/h1-2,10-11H,(H2,8,9)
• InChIKey: DGCPDXQDKCPNOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-amino-3-fluoropyridin-4-yl)boronic acid
• IUPAC Traditional name: 2-amino-3-fluoropyridin-4-ylboronic acid
• Synonyms: 2-AMINO-3-FLUOROPYRIDINE-4-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.055542
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.3812983
• LogD (pH = 7.4): 0.29645592
• Log P: 0.3828
• Molar Refractivity: 33.6769 cm^3
• Polarizability: 13.57458 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%