2-(chloromethyl)-5-(2-methylpropyl)pyrazine

• ChemBase ID: 801773
• Molecular Formular: C9H13ClN2
• Molecular Mass: 184.66592
• Monoisotopic Mass: 184.07672611
• SMILES: c1c(ncc(n1)CC(C)C)CCl
• Canonical SMILES: ClCc1ncc(nc1)CC(C)C
• InChI: InChI=1S/C9H13ClN2/c1-7(2)3-8-5-12-9(4-10)6-11-8/h5-7H,3-4H2,1-2H3
• InChIKey: XNOOPFFFROWCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-(2-methylpropyl)pyrazine
• IUPAC Traditional name: 2-(chloromethyl)-5-(2-methylpropyl)pyrazine
• Synonyms: 2-(CHLOROMETHYL)-5-ISOBUTYLPYRAZINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7700999
• LogD (pH = 7.4): 1.7701086
• Log P: 1.7701087
• Molar Refractivity: 49.4569 cm^3
• Polarizability: 19.484112 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%