2-tert-butyl-6-chloropyrazine

• ChemBase ID: 804167
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: c1c(nc(cn1)C(C)(C)C)Cl
• Canonical SMILES: CC(c1cncc(n1)Cl)(C)C
• InChI: InChI=1S/C8H11ClN2/c1-8(2,3)6-4-10-5-7(9)11-6/h4-5H,1-3H3
• InChIKey: KLPJTUKPBDDGKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-6-chloropyrazine
• IUPAC Traditional name: 2-tert-butyl-6-chloropyrazine
• Synonyms: 2-CHLORO-6-TERT-BUTYL PYRAZINE

Database IDs

• CAS Number: 614729-25-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2930288
• LogD (pH = 7.4): 2.2930293
• Log P: 2.2930293
• Molar Refractivity: 45.9042 cm^3
• Polarizability: 17.774837 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%