2-bromo-5-(2,2-dimethylpropyl)pyrazine

• ChemBase ID: 814404
• Molecular Formular: C9H13BrN2
• Molecular Mass: 229.11692
• Monoisotopic Mass: 228.02621043
• SMILES: c1c(ncc(n1)CC(C)(C)C)Br
• Canonical SMILES: CC(Cc1ncc(nc1)Br)(C)C
• InChI: InChI=1S/C9H13BrN2/c1-9(2,3)4-7-5-12-8(10)6-11-7/h5-6H,4H2,1-3H3
• InChIKey: BUYNVDJUUUEAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(2,2-dimethylpropyl)pyrazine
• IUPAC Traditional name: 2-bromo-5-(2,2-dimethylpropyl)pyrazine
• Synonyms: 2-bromo-5-neopentylpyrazine

Database IDs

• CAS Number: 1196154-33-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3757148
• LogD (pH = 7.4): 2.3757164
• Log P: 2.3757164
• Molar Refractivity: 53.0523 cm^3
• Polarizability: 20.507805 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%