2-chloro-3,5-dimethylpyrazine

• ChemBase ID: 75917
• Molecular Formular: C6H7ClN2
• Molecular Mass: 142.58618
• Monoisotopic Mass: 142.02977591
• SMILES: n1c(c(nc(c1)C)C)Cl
• Canonical SMILES: Cc1cnc(c(n1)C)Cl
• InChI: InChI=1S/C6H7ClN2/c1-4-3-8-6(7)5(2)9-4/h3H,1-2H3
• InChIKey: BTGGHNHGPURMEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,5-dimethylpyrazine
• IUPAC Traditional name: 2-chloro-3,5-dimethylpyrazine
• Synonyms: 2-chloro-3,5-dimethylpyrazine; 2-Chloro-3,5-dimethyl-1,4-diazine; 2-Chloro-3,5-dimethylpyrazine 97%

Database IDs

• CAS Number: 38557-72-1
• MDL Number: MFCD00126945
• PubChem SID: 162040835
• PubChem CID: 11672680

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6248363
• LogD (pH = 7.4): 0.6248628
• Log P: 0.62486315
• Molar Refractivity: 36.7933 cm^3
• Polarizability: 14.028086 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95+%; 97%; 98%