2-chloro-5-(chloromethyl)-3-methylpyrazine

• ChemBase ID: 801544
• Molecular Formular: C6H6Cl2N2
• Molecular Mass: 177.03124
• Monoisotopic Mass: 175.99080356
• SMILES: c1(c(ncc(n1)CCl)Cl)C
• Canonical SMILES: ClCc1cnc(c(n1)C)Cl
• InChI: InChI=1S/C6H6Cl2N2/c1-4-6(8)9-3-5(2-7)10-4/h3H,2H2,1H3
• InChIKey: FYYHIRPWGKEQFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(chloromethyl)-3-methylpyrazine
• IUPAC Traditional name: 2-chloro-5-(chloromethyl)-3-methylpyrazine
• Synonyms: 2-CHLORO-5-(CHLOROMETHYL)-3-METHYLPYRAZINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1622064
• LogD (pH = 7.4): 1.162207
• Log P: 1.162207
• Molar Refractivity: 41.5465 cm^3
• Polarizability: 15.993879 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%