2-(chloromethyl)-5-cyclopropylpyrazine

• ChemBase ID: 801778
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: c1c(ncc(n1)C1CC1)CCl
• Canonical SMILES: ClCc1ncc(nc1)C1CC1
• InChI: InChI=1S/C8H9ClN2/c9-3-7-4-11-8(5-10-7)6-1-2-6/h4-6H,1-3H2
• InChIKey: ALFNHKXNFUCWDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-cyclopropylpyrazine
• IUPAC Traditional name: 2-(chloromethyl)-5-cyclopropylpyrazine
• Synonyms: 2-(CHLOROMETHYL)-5-CYCLOPROPYLPYRAZINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1177753
• LogD (pH = 7.4): 1.1177813
• Log P: 1.1177813
• Molar Refractivity: 43.0796 cm^3
• Polarizability: 16.928312 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%