2-chloro-5-methylpyrazine

• ChemBase ID: 67857
• Molecular Formular: C5H5ClN2
• Molecular Mass: 128.5596
• Monoisotopic Mass: 128.01412585
• SMILES: c1(cnc(cn1)C)Cl
• Canonical SMILES: Cc1ncc(nc1)Cl
• InChI: InChI=1S/C5H5ClN2/c1-4-2-8-5(6)3-7-4/h2-3H,1H3
• InChIKey: XSDAJECCWPYVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methylpyrazine
• IUPAC Traditional name: pyrazine, 2-chloro-5-methyl-
• Synonyms: 2-Chloro-5-methylpyrazine; 2-Chloro-5-methyl-1,4-diazine

Database IDs

• CAS Number: 59303-10-5
• MDL Number: MFCD00055039
• PubChem SID: 162033592
• PubChem CID: 12600386

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4934897
• LogD (pH = 7.4): 0.49349293
• Log P: 0.493493
• Molar Refractivity: 32.2018 cm^3
• Polarizability: 12.273682 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; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%