(5-bromopyrazin-2-yl)boronic acid

• ChemBase ID: 806236
• Molecular Formular: C4H4BBrN2O2
• Molecular Mass: 202.80176
• Monoisotopic Mass: 201.95491978
• SMILES: B(O)(O)c1cnc(cn1)Br
• Canonical SMILES: OB(c1ncc(nc1)Br)O
• InChI: InChI=1S/C4H4BBrN2O2/c6-4-2-7-3(1-8-4)5(9)10/h1-2,9-10H
• InChIKey: RVJZMEIXWRBLTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 7.636077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9007539
• LogD (pH = 7.4): 0.70561475
• Log P: 0.9039
• Molar Refractivity: 35.0682 cm^3
• Polarizability: 14.8708515 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%