[5-(1H-imidazol-1-yl)pyrazin-2-yl]boronic acid

• ChemBase ID: 804148
• Molecular Formular: C7H7BN4O2
• Molecular Mass: 189.96708
• Monoisotopic Mass: 190.06620588
• SMILES: B(O)(O)c1cnc(cn1)n1cncc1
• Canonical SMILES: OB(c1cnc(cn1)n1cncc1)O
• InChI: InChI=1S/C7H7BN4O2/c13-8(14)6-3-11-7(4-10-6)12-2-1-9-5-12/h1-5,13-14H
• InChIKey: WJFVDBKSHBLIHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(1H-imidazol-1-yl)pyrazin-2-yl]boronic acid
• IUPAC Traditional name: 5-(imidazol-1-yl)pyrazin-2-ylboronic acid
• Synonyms: 5-(IMIDAZOL-1-YL)PYRAZINE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.9864354
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.53676766
• LogD (pH = 7.4): -0.08173858
• Log P: 0.0473
• Molar Refractivity: 54.8651 cm^3
• Polarizability: 18.223347 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%