2-ethynyl-3-methylpyrazine

• ChemBase ID: 89724
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: n1c(c(ncc1)C#C)C
• Canonical SMILES: C#Cc1nccnc1C
• InChI: InChI=1S/C7H6N2/c1-3-7-6(2)8-4-5-9-7/h1,4-5H,2H3
• InChIKey: DUMMLPHEHHODSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-3-methylpyrazine
• IUPAC Traditional name: 2-ethynyl-3-methylpyrazine
• Synonyms: 2-Ethynyl-3-methyl-1,4-diazine; (3-Methylpyrazin-2-yl)acetylene; 2-Ethynyl-3-methylpyrazine

Database IDs

• PubChem SID: 162104710
• PubChem CID: 71300065

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.20594974
• LogD (pH = 7.4): 0.20595665
• Log P: 0.20595674
• Molar Refractivity: 31.136 cm^3
• Polarizability: 12.878936 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/Light Sensitive/Keep Cold/Store under Argon