(6-chloropyrazin-2-yl)boronic acid

• ChemBase ID: 806349
• Molecular Formular: C4H4BClN2O2
• Molecular Mass: 158.35076
• Monoisotopic Mass: 158.00543546
• SMILES: B(O)(O)c1cncc(n1)Cl
• Canonical SMILES: OB(c1cncc(n1)Cl)O
• InChI: InChI=1S/C4H4BClN2O2/c6-4-2-7-1-3(8-4)5(9)10/h1-2,9-10H
• InChIKey: YVNZXZFLVPLRTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloropyrazin-2-yl)boronic acid
• IUPAC Traditional name: 6-chloropyrazin-2-ylboronic acid
• Synonyms: 6-CHLOROPYRAZINE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.5944934
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.599839
• LogD (pH = 7.4): 0.38925117
• Log P: 0.6033
• Molar Refractivity: 32.4693 cm^3
• Polarizability: 13.81425 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%