1-(5-chloropyrazin-2-yl)ethan-1-one

• ChemBase ID: 159198
• Molecular Formular: C6H5ClN2O
• Molecular Mass: 156.5697
• Monoisotopic Mass: 156.00904047
• SMILES: c1c(ncc(n1)C(=O)C)Cl
• Canonical SMILES: CC(=O)c1cnc(cn1)Cl
• InChI: InChI=1S/C6H5ClN2O/c1-4(10)5-2-9-6(7)3-8-5/h2-3H,1H3
• InChIKey: NMMJHUZSTPHGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyrazin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-chloropyrazin-2-yl)ethanone
• Synonyms: 1-(5-Chloro-2-pyrazinyl)ethanone; 1-(5-Chloropyrazinyl)ethanone; 2-Chloro-5-acetylpyperazine; 5-Acetyl-2-chloropyrazine; 1-(5-Chloropyrazin-2-yl)ethanone

Database IDs

• CAS Number: 160252-31-3
• PubChem SID: 162253333
• PubChem CID: 44828689

CALCULATED PROPERTIES

• Acid pKa: 14.497415
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.30562064
• LogD (pH = 7.4): 0.3056206
• Log P: 0.30562067
• Molar Refractivity: 37.6411 cm^3
• Polarizability: 14.303564 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid
• Melting Point: 41-43°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - A172025

Used in the preparation of 5,7-disubstituted-4-aminopyrido[2,3-d]pyrimidines as adenosine kinase inhibitors.

REFERENCES

• Dave, C., et al.: Indian J. Pharma. Sci., 48, 75 (1986)