[5-(2-oxo-1,2-dihydropyridin-1-yl)pyrazin-2-yl]boronic acid

• ChemBase ID: 804133
• Molecular Formular: C9H8BN3O3
• Molecular Mass: 216.98912
• Monoisotopic Mass: 217.06587153
• SMILES: B(O)(O)c1cnc(cn1)n1c(=O)cccc1
• Canonical SMILES: OB(c1cnc(cn1)n1ccccc1=O)O
• InChI: InChI=1S/C9H8BN3O3/c14-9-3-1-2-4-13(9)8-6-11-7(5-12-8)10(15)16/h1-6,15-16H
• InChIKey: IZQSOGHEAABCEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2-oxo-1,2-dihydropyridin-1-yl)pyrazin-2-yl]boronic acid
• IUPAC Traditional name: 5-(2-oxopyridin-1-yl)pyrazin-2-ylboronic acid
• Synonyms: 5-(1H-PYRIDIN-2-ONE)PYRAZINE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.701241
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6828909
• LogD (pH = 7.4): 0.51012945
• Log P: 0.6856
• Molar Refractivity: 53.5783 cm^3
• Polarizability: 20.99559 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%