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

• ChemBase ID: 41310
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: C(=C\N(C)C)/C(=O)c1cnccc1
• Canonical SMILES: CN(/C=C/C(=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/b7-5+
• InChIKey: MZLRFUCMBQWLNV-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one; 3-(dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one; 3-(dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one
• Synonyms: 3-(Dimethylamino)-1-(3-pyridinyl)-2-propen-1-one; 3-[3-(Dimethylamino)acryloyl]pyridine; 3-(Dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one; (2E)-3-(dimethylamino)-1-(3-pyridinyl)-2-propen-1-one; (E)-3-(dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one; 1-(3-Pyridyl)-3-(dimethylamino)-2-propen-1-one; 3-Dimethylamino-1-(3-pyridyl)-2-propen-1-one; 3-二甲基胺基-1-(3-吡啶基)-2-丙烯-1-酮

Database IDs

• CAS Number: 123367-26-0; 55314-16-4
• MDL Number: MFCD00115180
• PubChem SID: 162046073
• PubChem CID: 5369165

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

Physical Property

• Melting Point: 86 - 88 °C; 86-88°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95+%; 97%