780801-58-3|3,5-Difluoropicolinaldehyde| Ambeed

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CAS No. :	780801-58-3
Formula :	C₆H₃F₂NO
M.W :	143.09
SMILES Code :	O=CC1=NC=C(F)C=C1F
MDL No. :	MFCD11520703
InChI Key :	LNBLQSIETHAQMW-UHFFFAOYSA-N
Pubchem ID :	45083486

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Yield	Reaction Conditions	Operation in experiment
44%	With diisobutylaluminium hydride; In tetrahydrofuran; at -20℃; for 4h;Inert atmosphere;	2-Cyano-3,5-difluoropyridine (350 mg, 2.5 mmol) was dissolved in tetrahydrofuran (THF) (30 mL) under N2 atmosphere, and diisobutyl hydrogenation was added dropwise at -20°C. A solution of aluminum (DIBAL-H) (1.0 M) in toluene (2.5 mL 2.5 mmol). The mixture was stirred at -20 °C for 4 h. Methanol was added to quench the reaction and 1N HCl was added to adjust the pH to 4-5. The reaction mixture was diluted with ethyl acetate, washed twice with water, and the organic layer was dried over anhydrous sodium sulfate. Concentration by filtration and column chromatography of the residue gave 3,5-difluoro-2-pyridinecarboxaldehyde as a white solid (153 mg, yield 44percent).
20%		EXAMPLE 83 COMPOUND 83: N1-(3,5-difluoro-pyridin-2-ylmethyl)-N1-(3-isoiropyl-pyridin-2-ylmethyl)-butane-1,4-diamine (HBr salt) To a solution of 3,5-difluoro-pyridine-2-carbonitrile (0.440 g, 3.14 mmol) (Niewoehner, U. et al. PCT Int. Appl. (2001), WO 2001068647) in dry CH2Cl2 (20 mL) cooled at -78° C., was added DIBAL-H (1.0 M in CH2Cl2, 3.2 mL, 3.2 mmol). After the mixture was stirred a t-78° C. for 1 h, aqueous HCl (3 N, 10 mL) was added, and the mixture was warmed to room temperature. Saturated aqueous NaHCO3 (20 mL) was added, and the mixture was extracted with CH2Cl2 (3*20 mL). The extracts were combined and dried over anhydrous Na2SO4. After filtration the solvent was removed by evaporation under vacuum, and the residue was purified by flash chromatography on a silica gel column (CH2Cl2), affording afford 3,5-difluoro-pyridine-2-carbaldehyde as a colorless crystalline solid (0.0880 g, 20percent). 1H NMR (CDCl3) delta 7.32-7.39 (m, 1H), 8.53 (d, 1H, J=2.4 Hz), 10.16 (s, 1H).
		[A] 3 5-Difluoropicolinaldehyde[0250][0251]To a stirred solution of 3 5-difluoropicolinonitrile (30 g 214 mmol) in THF (300 mL) was added DIBAL (235.7 mL 235.7 mmol) and stirred at-20 for 2 h. After TLC (petroleum etherEtOAc 51 Rf 0.4) showed the starting material was consumed the reaction was quenched with 1 N HCl to pH 5. The reaction mixture was extracted with EtOAc (500 mL x 3) and the combined organic layers were washed with brine dried over anhy. Na2SO4 filtered and concentrated in vacuo to give a crude title compound difluoropicolinaldehyde (25 g 81.7yield) as a yellow solid. It was used directly in the next step without further purification.

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CAS No.: 780801-58-3

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CAS No.: 780801-58-3

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[ 780801-58-3 ] Synthesis Path-Downstream 1~1

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H200	Unstable explosive
H201	Explosive; mass explosion hazard
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H220	Extremely flammable gas
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H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
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Health hazards
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H301	Toxic if swallowed
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