2-(chloromethyl)-3-methylpyrazine

• ChemBase ID: 294896
• Molecular Formular: C6H7ClN2
• Molecular Mass: 142.58618
• Monoisotopic Mass: 142.02977591
• SMILES: Cc1nccnc1CCl
• Canonical SMILES: ClCc1nccnc1C
• InChI: InChI=1S/C6H7ClN2/c1-5-6(4-7)9-3-2-8-5/h2-3H,4H2,1H3
• InChIKey: HQYGCYJUSJWSBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-3-methylpyrazine
• IUPAC Traditional name: 2-(chloromethyl)-3-methylpyrazine
• Synonyms: 2-(Chloromethyl)-3-methylpyrazine

Database IDs

• CAS Number: 81831-67-6
• MDL Number: MFCD15144365
• PubChem SID: 180680427
• PubChem CID: 12827793

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.33796778
• LogD (pH = 7.4): 0.3379849
• Log P: 0.3379851
• Molar Refractivity: 35.6804 cm^3
• Polarizability: 13.981999 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%