2,5-di-tert-butylpyrazine

• ChemBase ID: 812679
• Molecular Formular: C12H20N2
• Molecular Mass: 192.3006
• Monoisotopic Mass: 192.16264865
• SMILES: c1c(ncc(n1)C(C)(C)C)C(C)(C)C
• Canonical SMILES: CC(c1ncc(nc1)C(C)(C)C)(C)C
• InChI: InChI=1S/C12H20N2/c1-11(2,3)9-7-14-10(8-13-9)12(4,5)6/h7-8H,1-6H3
• InChIKey: NMMZWWJVCYMQAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-di-tert-butylpyrazine
• IUPAC Traditional name: 2,5-di-tert-butylpyrazine
• Synonyms: 2,5-BIS(1,1-DIMETHYLETHYL)-PYRAZINE

Database IDs

• CAS Number: 18709-51-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3997028
• LogD (pH = 7.4): 3.399714
• Log P: 3.3997142
• Molar Refractivity: 58.332 cm^3
• Polarizability: 23.12535 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%