2-(chloromethyl)-6-methylpyrazine hydrochloride

• ChemBase ID: 798880
• Molecular Formular: C6H8Cl2N2
• Molecular Mass: 179.04712
• Monoisotopic Mass: 178.00645363
• SMILES: Cl.c1c(nc(cn1)C)CCl
• Canonical SMILES: Cc1cncc(n1)CCl.Cl
• InChI: InChI=1S/C6H7ClN2.ClH/c1-5-3-8-4-6(2-7)9-5;/h3-4H,2H2,1H3;1H
• InChIKey: MJHRDGFWYBXHLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-methylpyrazine hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-6-methylpyrazine hydrochloride
• Synonyms: 2-(chloromethyl)-6-methylpyrazine hydrochloride

Database IDs

• CAS Number: 81831-69-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3379794
• LogD (pH = 7.4): 0.33798504
• Log P: 0.3379851
• Molar Refractivity: 35.6804 cm^3
• Polarizability: 13.98184 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%