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

• ChemBase ID: 801776
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: c1c(ncc(n1)C(C)C)CCl
• Canonical SMILES: ClCc1ncc(nc1)C(C)C
• InChI: InChI=1S/C8H11ClN2/c1-6(2)8-5-10-7(3-9)4-11-8/h4-6H,3H2,1-2H3
• InChIKey: XBPJCKFSRFHKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-(propan-2-yl)pyrazine
• IUPAC Traditional name: 2-(chloromethyl)-5-isopropylpyrazine
• Synonyms: 2-(CHLOROMETHYL)-5-ISOPROPYLPYRAZINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5815002
• LogD (pH = 7.4): 1.5815072
• Log P: 1.5815072
• Molar Refractivity: 44.8818 cm^3
• Polarizability: 17.647175 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%