2-ethynylpyrazine

• ChemBase ID: 89726
• Molecular Formular: C6H4N2
• Molecular Mass: 104.10936
• Monoisotopic Mass: 104.03744814
• SMILES: n1cc(ncc1)C#C
• Canonical SMILES: C#Cc1cnccn1
• InChI: InChI=1S/C6H4N2/c1-2-6-5-7-3-4-8-6/h1,3-5H
• InChIKey: GLEJGPDNIJWWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynylpyrazine
• IUPAC Traditional name: 2-ethynylpyrazine
• Synonyms: 2-Ethynyl-1,4-diazine; (Pyrazin-2-yl)acetylene; 2-Ethynylpyrazine

Database IDs

• CAS Number: 153800-11-4
• MDL Number: MFCD13189804
• PubChem SID: 162076583
• PubChem CID: 15639205

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.074585356
• LogD (pH = 7.4): 0.07458656
• Log P: 0.07458658
• Molar Refractivity: 26.5445 cm^3
• Polarizability: 11.113229 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

Product Information

• Purity: 98%