2,6-Diacetylpyridine
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2,6-Diacetylpyridine
structure -
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CAS No:
1129-30-2
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Formula:
C9H9NO2
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Chemical Name:
2,6-Diacetylpyridine
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Synonyms:
Ethanone,1,1′-(2,6-pyridinediyl)bis-;Pyridine,2,6-diacetyl-;1,1′-(2,6-Pyridinediyl)bis[ethanone];2,6-Diacetylpyridine;NSC 63355;1-(6-Acetylpyridin-2-yl)ethanone
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CAS No:
Characteristics
47
0.9
White to off-white Crystalline Needles or Powder
1.2021 (rough estimate)
79 °C (sublm)
126 °C @ Press: 6 Torr
131.9±29.6 °C
1.5300 (estimate)
Soluble in water, chloroform, and DMSO.
Store in a cool, dry place. Store in a tightly closed container.
0.00251mmHg at 25°C
Safety Information
IRRITANT
NONH for all modes of transport
3
36/37/38-15-10
26-36-43-7/8
Xi,F
Irritant
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 46 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2,6-Diacetylpyridine Use and Manufacturing
To the 25 mL Schlenk reaction tube was added NHPI 1.0 equivalent, vacuum dried for 15 minutes, oxygen balloon was added, followed by addition of acetonitrile in an oxygen atmosphere, 2.0 equivalents of t-butyl nitrite, 0.5 mmol of 2, 6-diethylpyridine, In the reaction tube with poly tetrafluoro plug after the oil into the pot, 90 ° C reaction 36h. After completion of the reaction, the solvent acetonitrile was concentrated under reduced pressure and the column was separated by column chromatography. The eluent was petroleum ether / ethyl acetate (ν: ν = 5: 1) to give 2, 6-diacetylpyridine. Product yield 54percent, yellow solidInto a 250 ml three-necked flask, 5.4 g of 2, 6-diethyl pyridine (40 mmol) and 60 ml of nitrobenzene (1.205 g/ml) are added and refluxed at 110° C. for about 50 h. After the removal of nitrobenzene at a pressure lower than 10 mmHg, a black viscous liquid substance is obtained. The mixed solution of ethyl acetate and petroleum ether with a volume ratio of 1:2 is used as an eluent to make silica gel column chromatography on the black viscous liquid substance, and a white product with a weight of 2.0 g and a yield of 30percent is obtained. The product is identified as 2, 6-diacetyl pyridine by Mass Spectrometry. (0163) Mass Spectrometry MS-EI: 163. (0164) Nuclear Magnetic Resonance analysis, A solution of MeMgCl in THF (~20percent) (9 mL, 19 mmol) was added dropwise at 0° C to a solution of 2, 6-bis(1-pyrrolidinylcarbonyl)pyridine (2.0 g, 7.3 mmol) in anhydrous THF (15 mL). After 3 hours of stirring at room temperature, 30 mL of 2M aq. HCl was added at 0° C and stirred until the evaluation of the gas ceased. The mixture was extracted with СH2Cl2 (3×20 mL). Combined organic phase was dried over Na2SO4. After removal of the solvent in vacuo the product was recrystallized from hexane to yield colorless powder 1.05 g (88percent).1.1 Preparation of 2, 6-diacetylpyridine[0099] A 3 L 3-neck round bottomed flask was charged with 54.6 g (0.802 mol) of sodium ethoxide. While stirring vigorously with a mechanical stirrer, a solution of 35.5 g (0.159 mol) of 2, 6-diethyl pyridinedicarboxylic ester in 300 mL of ethyl acetate was added dropwise to the flask. The resulting slurry was refluxed for 20 h, followed by cooling to 0
Computed Properties
Molecular Weight:163.17
XLogP3:0.9
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:163.063328530
Monoisotopic Mass:163.063328530
Topological Polar Surface Area:47
Heavy Atom Count:12
Complexity:181
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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