3-(dimethylamino)-1-(pyrazin-2-yl)prop-2-en-1-one

• ChemBase ID: 813123
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: C(=O)(C=CN(C)C)c1cnccn1
• Canonical SMILES: CN(C=CC(=O)c1nccnc1)C
• InChI: InChI=1S/C9H11N3O/c1-12(2)6-3-9(13)8-7-10-4-5-11-8/h3-7H,1-2H3
• InChIKey: CLHUZMQFALLXDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-1-(pyrazin-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 3-(dimethylamino)-1-(pyrazin-2-yl)prop-2-en-1-one
• Synonyms: 3-(DIMETHYLAMINO)-1-(2-PYRAZINYL)-2-PROPEN-1-ONE

Database IDs

• CAS Number: 111781-53-4

CALCULATED PROPERTIES

• Acid pKa: 15.695589
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1742739
• LogD (pH = 7.4): -0.17427325
• Log P: -0.17427324
• Molar Refractivity: 50.1272 cm^3
• Polarizability: 18.702332 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%