(5-fluoropyrazin-2-yl)boronic acid

• ChemBase ID: 804803
• Molecular Formular: C4H4BFN2O2
• Molecular Mass: 141.8961632
• Monoisotopic Mass: 142.034986
• SMILES: B(O)(O)c1cnc(cn1)F
• Canonical SMILES: OB(c1ncc(nc1)F)O
• InChI: InChI=1S/C4H4BFN2O2/c6-4-2-7-3(1-8-4)5(9)10/h1-2,9-10H
• InChIKey: MWDZMADJDFRVFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoropyrazin-2-yl)boronic acid
• IUPAC Traditional name: 5-fluoropyrazin-2-ylboronic acid
• Synonyms: 5-FLUOROPYRAZINE-2-BORONIC ACID

Database IDs

• CAS Number: 1245628-55-0

CALCULATED PROPERTIES

• Acid pKa: 7.7392955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.30881754
• LogD (pH = 7.4): 0.14814481
• Log P: 0.3113
• Molar Refractivity: 27.8343 cm^3
• Polarizability: 11.600853 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%