(6-cyanopyrazin-2-yl)boronic acid

• ChemBase ID: 804810
• Molecular Formular: C5H4BN3O2
• Molecular Mass: 148.91516
• Monoisotopic Mass: 149.03965678
• SMILES: B(O)(O)c1cncc(n1)C#N
• Canonical SMILES: N#Cc1cncc(n1)B(O)O
• InChI: InChI=1S/C5H4BN3O2/c7-1-4-2-8-3-5(9-4)6(10)11/h2-3,10-11H
• InChIKey: MPPQEVBXKSDBHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 7.575017
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.074919075
• LogD (pH = 7.4): -0.2930574
• Log P: -0.0713
• Molar Refractivity: 31.9528 cm^3
• Polarizability: 13.65802 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%