3-aminopyrazine-2-carbonitrile

• ChemBase ID: 67786
• Molecular Formular: C5H4N4
• Molecular Mass: 120.11206
• Monoisotopic Mass: 120.04359615
• SMILES: c1(c(nccn1)N)C#N
• Canonical SMILES: N#Cc1nccnc1N
• InChI: InChI=1S/C5H4N4/c6-3-4-5(7)9-2-1-8-4/h1-2H,(H2,7,9)
• InChIKey: GPIZLEHIVRHDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopyrazine-2-carbonitrile
• IUPAC Traditional name: 3-aminopyrazine-2-carbonitrile
• Synonyms: 3-Aminopyrazine-2-carbonitrile

Database IDs

• CAS Number: 25911-65-3
• MDL Number: MFCD02091510
• PubChem SID: 162033521
• PubChem CID: 817699

CALCULATED PROPERTIES

• Acid pKa: 17.172535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45462105
• LogD (pH = 7.4): -0.45462096
• Log P: -0.45462096
• Molar Refractivity: 32.1077 cm^3
• Polarizability: 11.546513 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.585

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%