6-Oxo-1,6-dihydropyridine-3-carboxaldehyde
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6-Oxo-1,6-dihydropyridine-3-carboxaldehyde
structure -
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CAS No:
106984-91-2
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Formula:
C6H5NO2
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Chemical Name:
6-Oxo-1,6-dihydropyridine-3-carboxaldehyde
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Synonyms:
3-Pyridinecarboxaldehyde,1,6-dihydro-6-oxo-;1,6-Dihydro-6-oxo-3-pyridinecarboxaldehyde;6-Hydroxy-3-pyridinecarboxaldehyde;6-Oxo-1,6-dihydropyridine-3-carboxaldehyde;2-Oxo-1,2-dihydropyridine-5-carboxaldehyde;2-Hydroxypyridine-5-carboxaldehyde;6-Oxo-1,6-dihydropyridine-3-carbaldehyde;2-Hydroxy-5-formylpyridine
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CAS No:
Characteristics
46.2
-0.6
1.365±0.06 g/cm3(Predicted)
220.5-222.0 °C
333.7±42.0 °C(Predicted)
181.8±22.3 °C
1.629
Safety Information
IRRITANT
36/37/38-43-36-22
26-36/37/39-36/37
Xi,Xn
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|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 4 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
6-Oxo-1,6-dihydropyridine-3-carboxaldehyde Use and Manufacturing
Intermediate 150: 6-Hydroxypyridine-3-carbaldehydeTo A 100 mL RB was charged with 6-methoxypyridine-3-carbaldehyde (1 g, 7 mmol) was added 3N HCI (20 mL) and then refluxed it at 100 °C for 12h. RM was cooled slowly to RT. Solid was obtained up on cooling. It was filtered off on Buchner flask and dried under line vacuum to obtain the title compound as white crystals (0.3g, Yield: 37percent)S1. Add 0.16mol of Benzyl bromide (500 mg, 2.92 mmol) was added to a mixture of General procedure: A mixture of amine (1 mmol) and aldehyde (1 mmol) in 3 mL ofabsolute ethanol was refluxed for 2 h followed by addition of cyclicketone (2.5 mmol) to the reaction mixture. A catalytic amount ofconc. hydrochloric acid was added, and the reaction was continuedto reflux for 6-12 h. Reaction mixture dissolved in ethyl acetate(50 mL), washed with sodium bicarbonate solution and water(10 mL 2). The organic layer was dried (Na2SO4), concentratedunder reduced pressure, and purified by silica gel chromatography [dichloromethane:methanol (99:01 to 80:20) or hexane:ethylacetate(20:80 to 05:95)] to give the desired cyclized compound.(Note: Sometime product may get precipitated out, which was filtered, washed with absolute ethanol and further purified by columnchromatography).General procedure: Piperidine (8.7 muL, 0.088 mmol), 3, 5-difluoro-4-hydroxybenzaldehyde (69.5 mg, 0.44 mmol) and S3 (100.0 mg, 0.44 mmol) were dissolved in EtOH (2.0 mL). The mixture was heated to 80 oC for 16 h. The orange solid was filtered and washed with 1N HCl and Et2O to afford 3 (114.0 mg, 70%, mixture of E/Z isomers).
Environmental transformation -> Pesticide transformation products (metabolite, successor)
CGA255548 is a known environmental transformation product of Pymetrozine.
Computed Properties
Molecular Weight:123.11
XLogP3:-0.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:123.032028402
Monoisotopic Mass:123.032028402
Topological Polar Surface Area:46.2
Heavy Atom Count:9
Complexity:203
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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6-Oxo-1,6-dihydropyridine-3-carboxaldehyde
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