6-aminopyrazine-2-carbonitrile

• ChemBase ID: 67189
• Molecular Formular: C5H4N4
• Molecular Mass: 120.11206
• Monoisotopic Mass: 120.04359615
• SMILES: c1(cncc(n1)C#N)N
• Canonical SMILES: Nc1cncc(n1)C#N
• InChI: InChI=1S/C5H4N4/c6-1-4-2-8-3-5(7)9-4/h2-3H,(H2,7,9)
• InChIKey: LNZVCPCJIMIEQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-aminopyrazine-2-carbonitrile
• IUPAC Traditional name: 6-aminopyrazine-2-carbonitrile
• Synonyms: 2-Amino-6-cyanopyrazine

Database IDs

• CAS Number: 59489-39-3
• MDL Number: MFCD10697805
• PubChem SID: 162032925
• PubChem CID: 20567065

CALCULATED PROPERTIES

• Acid pKa: 19.42727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.454621
• LogD (pH = 7.4): -0.45462096
• Log P: -0.45462096
• Molar Refractivity: 32.1077 cm^3
• Polarizability: 11.545831 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%