(5-cyanopyrazin-2-yl)boronic acid

• ChemBase ID: 88149
• Molecular Formular: C5H4BN3O2
• Molecular Mass: 148.91516
• Monoisotopic Mass: 149.03965678
• SMILES: B(c1cnc(cn1)C#N)(O)O
• Canonical SMILES: N#Cc1ncc(nc1)B(O)O
• InChI: InChI=1S/C5H4BN3O2/c7-1-4-2-9-5(3-8-4)6(10)11/h2-3,10-11H
• InChIKey: YIPQTJXMFDGXNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-cyanopyrazin-2-yl)boronic acid
• IUPAC Traditional name: 5-cyanopyrazin-2-ylboronic acid
• Synonyms: 2-Borono-5-cyanopyrazine; 5-Cyanopyrazine-2-boronic acid

Database IDs

• CAS Number: 1310383-12-0
• PubChem SID: 162104542
• PubChem CID: 45785495

CALCULATED PROPERTIES

• Acid pKa: 7.6482625
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.07435936
• LogD (pH = 7.4): -0.26517177
• Log P: -0.0713
• Molar Refractivity: 31.9528 cm^3
• Polarizability: 13.658264 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 98%