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

• ChemBase ID: 796527
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: C(=O)(C=CN(C)C)c1cnccc1
• Canonical SMILES: CN(C=CC(=O)c1cccnc1)C
• InChI: InChI=1S/C10H12N2O/c1-12(2)7-5-10(13)9-4-3-6-11-8-9/h3-8H,1-2H3
• InChIKey: MZLRFUCMBQWLNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one
• IUPAC Traditional name: 3-(dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one
• Synonyms: 1-(3-Pyridyl)-3-(diMethylaMino)-2-propen-1-one

Database IDs

• CAS Number: 55314-16-4

CALCULATED PROPERTIES

• Acid pKa: 16.853123
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6505209
• LogD (pH = 7.4): 0.6574595
• Log P: 0.65754884
• Molar Refractivity: 52.6561 cm^3
• Polarizability: 19.582888 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%