2-ethynyl-5-methylpyrazine

• ChemBase ID: 89722
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: n1cc(ncc1C)C#C
• Canonical SMILES: Cc1cnc(cn1)C#C
• InChI: InChI=1S/C7H6N2/c1-3-7-5-8-6(2)4-9-7/h1,4-5H,2H3
• InChIKey: TWCMJRITGMORDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-5-methylpyrazine
• IUPAC Traditional name: 2-ethynyl-5-methylpyrazine
• Synonyms: (5-Methylpyrazin-2-yl)acetylene; 2-Ethynyl-5-methyl-1,4-diazine; 2-Ethynyl-5-methylpyrazine

Database IDs

• PubChem SID: 162104709
• PubChem CID: 71300064

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.20595226
• LogD (pH = 7.4): 0.2059567
• Log P: 0.20595674
• Molar Refractivity: 31.136 cm^3
• Polarizability: 12.878244 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/Store under Argon