(2E)-3-(dimethylamino)-1-(pyridin-4-yl)prop-2-en-1-one

• ChemBase ID: 59773
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: C(=C\N(C)C)/C(=O)c1ccncc1
• Canonical SMILES: CN(/C=C/C(=O)c1ccncc1)C
• InChI: InChI=1S/C10H12N2O/c1-12(2)8-5-10(13)9-3-6-11-7-4-9/h3-8H,1-2H3/b8-5+
• InChIKey: JZGHSXBVKSMAKH-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1-(pyridin-4-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(dimethylamino)-1-(pyridin-4-yl)prop-2-en-1-one
• Synonyms: (2E)-3-(Dimethylamino)-1-pyridin-4-ylprop-2-en-1-one; (E)-3-(dimethylamino)-1-(pyridin-4-yl)prop-2-en-1-one; (2E)-3-(dimethylamino)-1-(4-pyridinyl)-2-propen-1-one

Database IDs

• CAS Number: 55314-16-4; 66521-53-7
• MDL Number: MFCD00115179
• PubChem SID: 162064536
• PubChem CID: 5396716

CALCULATED PROPERTIES

• Acid pKa: 17.111753
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.65549296
• LogD (pH = 7.4): 0.6575229
• Log P: 0.65754884
• Molar Refractivity: 52.6561 cm^3
• Polarizability: 19.582613 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false