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

• ChemBase ID: 41196
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: C(=C\N(C)C)/C(=O)c1nccnc1
• Canonical SMILES: CN(/C=C/C(=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/b6-3+
• InChIKey: CLHUZMQFALLXDS-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1-(pyrazin-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-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
• MDL Number: MFCD02325230
• PubChem SID: 162045959
• PubChem CID: 5825354

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.695589
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6678289
• LogD (pH = 7.4): -0.18569678
• 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

PROPERTIES

Physical Property

• Melting Point: 131 - 133 °C; 131-133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%