(5-amino-6-bromopyrazin-2-yl)boronic acid

• ChemBase ID: 806242
• Molecular Formular: C4H5BBrN3O2
• Molecular Mass: 217.8164
• Monoisotopic Mass: 216.96581882
• SMILES: B(O)(O)c1cnc(c(n1)Br)N
• Canonical SMILES: OB(c1cnc(c(n1)Br)N)O
• InChI: InChI=1S/C4H5BBrN3O2/c6-3-4(7)8-1-2(9-3)5(10)11/h1,10-11H,(H2,7,8)
• InChIKey: YLTDXLGWMAWAPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.714838
• Log P: 0.8193
• Molar Refractivity: 40.0821 cm^3
• Polarizability: 16.055357 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.9634585
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.81781346

PROPERTIES

Product Information

• Purity: 98%