3-amino-5,6-dimethylpyrazine-2-carbonitrile

• ChemBase ID: 803962
• Molecular Formular: C7H8N4
• Molecular Mass: 148.16522
• Monoisotopic Mass: 148.07489628
• SMILES: c1(c(nc(c(n1)C)C)C#N)N
• Canonical SMILES: N#Cc1nc(C)c(nc1N)C
• InChI: InChI=1S/C7H8N4/c1-4-5(2)11-7(9)6(3-8)10-4/h1-2H3,(H2,9,11)
• InChIKey: BCTQWNPNACEBBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5,6-dimethylpyrazine-2-carbonitrile
• IUPAC Traditional name: 3-amino-5,6-dimethylpyrazine-2-carbonitrile
• Synonyms: 3-AMINO-5,6-DIMETHYLPYRAZINE-2-CARBONITRILE

Database IDs

• CAS Number: 63352-08-9

CALCULATED PROPERTIES

• Acid pKa: 18.304169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19188096
• LogD (pH = 7.4): -0.19188061
• Log P: -0.19188061
• Molar Refractivity: 41.2907 cm^3
• Polarizability: 15.061364 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%