2-chloro-N-(pyrazin-2-yl)acetamide

• ChemBase ID: 27028
• Molecular Formular: C6H6ClN3O
• Molecular Mass: 171.58434
• Monoisotopic Mass: 171.01993951
• SMILES: N(C(=O)CCl)c1nccnc1
• Canonical SMILES: ClCC(=O)Nc1cnccn1
• InChI: InChI=1S/C6H6ClN3O/c7-3-6(11)10-5-4-8-1-2-9-5/h1-2,4H,3H2,(H,9,10,11)
• InChIKey: FBVYTVCSQYVRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(pyrazin-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(pyrazin-2-yl)acetamide
• Synonyms: 2-Chloro-N-pyrazin-2-ylacetamide; 2-chloro-N-2-pyrazinylacetamide

Database IDs

• CAS Number: 115699-74-6
• MDL Number: MFCD08593435
• PubChem SID: 160990335
• PubChem CID: 14181881

CALCULATED PROPERTIES

• Acid pKa: 11.328587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09258946
• LogD (pH = 7.4): -0.09263599
• Log P: -0.09258733
• Molar Refractivity: 41.6739 cm^3
• Polarizability: 15.353961 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false