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

• ChemBase ID: 42722
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C(=C(\N(C)C)/C)/C(=O)c1ncccc1
• Canonical SMILES: C/C(=C\C(=O)c1ccccn1)/N(C)C
• InChI: InChI=1S/C11H14N2O/c1-9(13(2)3)8-11(14)10-6-4-5-7-12-10/h4-8H,1-3H3/b9-8+
• InChIKey: GOTBUKNFUAHDLE-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06659616
• PubChem SID: 162047485
• PubChem CID: 5706861

CALCULATED PROPERTIES

• Acid pKa: 16.473742
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.35130322
• LogD (pH = 7.4): 1.090153
• Log P: 1.1157385
• Molar Refractivity: 58.1032 cm^3
• Polarizability: 21.430624 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 65 °C; 61-65°C

Safety Information

• Storage Condition: Store under N2 at -18°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%