2-amino-3-cyano-5-phenylpyrazin-1-ium-1-olate

• ChemBase ID: 86329
• Molecular Formular: C11H8N4O
• Molecular Mass: 212.20742
• Monoisotopic Mass: 212.0698109
• SMILES: [n+]1(c(c(nc(c1)c1ccccc1)C#N)N)[O-]
• Canonical SMILES: N#Cc1nc(c[n+](c1N)[O-])c1ccccc1
• InChI: InChI=1S/C11H8N4O/c12-6-9-11(13)15(16)7-10(14-9)8-4-2-1-3-5-8/h1-5,7H,13H2
• InChIKey: DPKFAPPNCLIDTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-cyano-5-phenylpyrazin-1-ium-1-olate
• IUPAC Traditional name: 2-amino-3-cyano-5-phenylpyrazin-1-ium-1-olate
• Synonyms: 2-amino-3-cyano-5-phenylpyrazin-1-ium-1-olate

Database IDs

• CAS Number: 50627-20-8
• MDL Number: MFCD00204074
• PubChem SID: 162073445
• PubChem CID: 2798480

CALCULATED PROPERTIES

• Acid pKa: 14.707559
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9807182
• LogD (pH = 7.4): 0.98071826
• Log P: 0.98071826
• Molar Refractivity: 59.4697 cm^3
• Polarizability: 22.927572 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%