2-chloro-5-(propan-2-yl)pyrazine

• ChemBase ID: 814399
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: c1c(ncc(n1)C(C)C)Cl
• Canonical SMILES: CC(c1ncc(nc1)Cl)C
• InChI: InChI=1S/C7H9ClN2/c1-5(2)6-3-10-7(8)4-9-6/h3-5H,1-2H3
• InChIKey: XMZOJJZBMMEBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(propan-2-yl)pyrazine
• IUPAC Traditional name: 2-chloro-5-isopropylpyrazine
• Synonyms: 2-chloro-5-isopropylpyrazine

Database IDs

• CAS Number: 1196147-05-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7370136
• LogD (pH = 7.4): 1.7370151
• Log P: 1.7370151
• Molar Refractivity: 41.4032 cm^3
• Polarizability: 15.935824 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%