5-aminopyrazine-2-carbonitrile

• ChemBase ID: 53133
• Molecular Formular: C5H4N4
• Molecular Mass: 120.11206
• Monoisotopic Mass: 120.04359615
• SMILES: c1(cnc(cn1)N)C#N
• Canonical SMILES: Nc1cnc(cn1)C#N
• InChI: InChI=1S/C5H4N4/c6-1-4-2-9-5(7)3-8-4/h2-3H,(H2,7,9)
• InChIKey: VYANAPRTDDQFJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminopyrazine-2-carbonitrile
• IUPAC Traditional name: 5-aminopyrazine-2-carbonitrile
• Synonyms: 5-Aminopyrazine-2-carbonitrile; 2-Amino-5-cyanopyrazine; 2-Amino-5-cyanopyrazine

Database IDs

• CAS Number: 113305-94-5
• MDL Number: MFCD08234954
• PubChem SID: 162057896
• PubChem CID: 13925294

CALCULATED PROPERTIES

• Acid pKa: 19.721066
• 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: 11.545024 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C; 206-207°C
• Hydrophobicity(logP): -0.585

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%