2-ethynyl-3,5-dimethylpyrazine

• ChemBase ID: 89725
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: n1c(c(ncc1C)C#C)C
• Canonical SMILES: Cc1nc(C)cnc1C#C
• InChI: InChI=1S/C8H8N2/c1-4-8-7(3)10-6(2)5-9-8/h1,5H,2-3H3
• InChIKey: XEDCOEUZVDDDDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-3,5-dimethylpyrazine
• IUPAC Traditional name: 2-ethynyl-3,5-dimethylpyrazine
• Synonyms: 3,5-Dimethyl-2-ethynyl-1,4-diazine; (3,5-Dimethylpyrazin-2-yl)acetylene; 3,5-Dimethyl-2-ethynylpyrazine

Database IDs

• PubChem SID: 162104720
• PubChem CID: 71300072

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.33729708
• LogD (pH = 7.4): 0.33732653
• Log P: 0.3373269
• Molar Refractivity: 35.7275 cm^3
• Polarizability: 14.644326 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