1-(3-chloropyrazin-2-yl)ethan-1-one

• ChemBase ID: 802270
• Molecular Formular: C6H5ClN2O
• Molecular Mass: 156.5697
• Monoisotopic Mass: 156.00904047
• SMILES: C(=O)(C)c1c(nccn1)Cl
• Canonical SMILES: CC(=O)c1nccnc1Cl
• InChI: InChI=1S/C6H5ClN2O/c1-4(10)5-6(7)9-3-2-8-5/h2-3H,1H3
• InChIKey: LMFLUWCATJHPFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropyrazin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-chloropyrazin-2-yl)ethanone
• Synonyms: 1-(3-CHLOROPYRAZIN-2-YL)ETHANONE

Database IDs

• CAS Number: 121246-90-0

CALCULATED PROPERTIES

• Acid pKa: 14.005281
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.30562064
• LogD (pH = 7.4): 0.30562055
• Log P: 0.30562067
• Molar Refractivity: 37.6411 cm^3
• Polarizability: 14.314565 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%