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

• ChemBase ID: 41781
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: C(=C(\N(C)C)/C)/C(=O)c1nccnc1
• Canonical SMILES: CN(/C(=C/C(=O)c1nccnc1)/C)C
• InChI: InChI=1S/C10H13N3O/c1-8(13(2)3)6-10(14)9-7-11-4-5-12-9/h4-7H,1-3H3/b8-6+
• InChIKey: QSYTXEPSDSOBIQ-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1-(pyrazin-2-yl)but-2-en-1-one
• IUPAC Traditional name: (2E)-3-(dimethylamino)-1-(pyrazin-2-yl)but-2-en-1-one
• Synonyms: 3-(Dimethylamino)-1-(2-pyrazinyl)-2-buten-1-one

Database IDs

• MDL Number: MFCD08056638
• PubChem SID: 162046544
• PubChem CID: 18526014

CALCULATED PROPERTIES

• Acid pKa: 15.911953
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7940738
• LogD (pH = 7.4): -0.12288952
• Log P: -0.10193386
• Molar Refractivity: 55.9463 cm^3
• Polarizability: 20.540594 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135 °C; 133-135°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%