2-bromo-5-tert-butylpyrazine

• ChemBase ID: 804156
• Molecular Formular: C8H11BrN2
• Molecular Mass: 215.09034
• Monoisotopic Mass: 214.01056036
• SMILES: c1c(ncc(n1)C(C)(C)C)Br
• Canonical SMILES: CC(c1ncc(nc1)Br)(C)C
• InChI: InChI=1S/C8H11BrN2/c1-8(2,3)6-4-11-7(9)5-10-6/h4-5H,1-3H3
• InChIKey: OMDHMSITSVLZRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-tert-butylpyrazine
• IUPAC Traditional name: 2-bromo-5-tert-butylpyrazine
• Synonyms: 2-BROMO-5-(TERT-BUTYL)PYRAZINE

Database IDs

• CAS Number: 959238-69-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4430811
• LogD (pH = 7.4): 2.443082
• Log P: 2.443082
• Molar Refractivity: 48.5031 cm^3
• Polarizability: 18.691011 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%