2-chloro-3-ethynylpyrazine

• ChemBase ID: 89718
• Molecular Formular: C6H3ClN2
• Molecular Mass: 138.55442
• Monoisotopic Mass: 137.99847579
• SMILES: n1c(c(ncc1)C#C)Cl
• Canonical SMILES: C#Cc1nccnc1Cl
• InChI: InChI=1S/C6H3ClN2/c1-2-5-6(7)9-4-3-8-5/h1,3-4H
• InChIKey: JUAUUZGANIEVSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-ethynylpyrazine
• IUPAC Traditional name: 2-chloro-3-ethynylpyrazine
• Synonyms: 2-Chloro-3-ethynyl-1,4-diazine; (3-Chloropyrazin-2-yl)acetylene; 2-Chloro-3-ethynylpyrazine

Database IDs

• MDL Number: MFCD19689588
• PubChem SID: 162076580
• PubChem CID: 71299554

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.89880836
• LogD (pH = 7.4): 0.8988084
• Log P: 0.8988084
• Molar Refractivity: 32.4106 cm^3
• Polarizability: 13.101737 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