[ CAS No. 1030632-94-0 ] {[proInfo.proName]}

Name: 1030632-94-0|5-Ethyl-2-(trifluoromethyl)pyridine|95%
Brand: Ambeed
SKU: A165177
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3d Animation Molecule Structure of 1030632-94-0

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Quality Control of [ 1030632-94-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1030632-94-0 ]

SDS Specification

Alternatived Products of [ 1030632-94-0 ]

Product Details of [ 1030632-94-0 ]

CAS No. :	1030632-94-0	MDL No. :	MFCD19689817
Formula :	C₈H₈F₃N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SMZCIFQBUAWRNQ-UHFFFAOYSA-N
M.W :	175.15	Pubchem ID :	21653720
Synonyms :

Calculated chemistry of [ 1030632-94-0 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.01
TPSA :	12.89 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	3.82
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	2.75

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.289 mg/ml ; 0.00165 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.568 mg/ml ; 0.00325 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0349 mg/ml ; 0.0002 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Safety of [ 1030632-94-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1030632-94-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 1030632-94-0 ]
Downstream synthetic route of [ 1030632-94-0 ]

[ 1030632-94-0 ] Synthesis Path-Upstream 1~3

1
[ 59938-06-6 ]
[ 56176-56-8 ]
[ 1030632-94-0 ]

Reference： [1] Patent: US2008/132705, 2008, A1, . Location in patent: Page/Page column 4

2
[ 349-94-0 ]
[ 925-90-6 ]
[ 1030632-94-0 ]

Reference： [1] Patent: US2013/261310, 2013, A1, . Location in patent: Paragraph 0107; 0108; 0109

3
[ 51492-01-4 ]
[ 1030632-94-0 ]

Reference： [1] Patent: US2013/261310, 2013, A1,

[ 1030632-94-0 ] Synthesis Path-Downstream 1~6

1
[ 59938-06-6 ]
[ 56176-56-8 ]
[ 1030632-94-0 ]

Yield	Reaction Conditions	Operation in experiment
		Step 2. Preparation of 5-Ethyl-2-trifluoromethylpyridine To a dry 500 mL round bottom flask equipped with magnetic stirrer, nitrogen inlet, addition funnel, thermometer, and reflux condenser was charged 1-but-1-enylpyrrolidine but-1-enylpyrrolidine (15.0 mL, 0.12 mol, freshly distilled (at) 15 mmHg 65-78 C.) and anhydrous acetonitrile (150 mL). 4-Ethoxy-1,1,1-trifluorobut-3-en-2-one (24 mL, 0.12 mol) was added dropwise and stirred at room temperature for two hours. Ammonium acetate (18.5 g, 0.389 mol) was then added in one portion, and the mixture heated to reflux for one hour and then at ambient temperature overnight. The reaction mixture was poured into water (200 mL) and the aqueous mixture was extracted with ethyl acetate (3×50 mL). The combined organic layers were washed with water, brine and dried (MgSO4), filtered, and concentrated under reduced pressure on a rotary evaporator. The residue was purified by column chromatography on silica gel with a gradient (15 min) of 100% hexane to 50% ethyl acetate, 50% hexane. The pure fractions were combined, and concentrated in vacuo to afford 12.6 g of 5-ethyl-2-trifluoromethylpyridine as a red liquid; 1H NMR (CDCl3) delta 8.58 (s, 1H), 7.68 (d, 1H), 7.61 (d, 1H), 2.73 (q, 1H), 1.28 (d 3H).

Reference： [1]Patent: US2008/132705,2008,A1 .Location in patent: Page/Page column 4

2
[ 1030632-94-0 ]
[ 1030632-95-1 ]

Yield	Reaction Conditions	Operation in experiment
80%	With N-Bromosuccinimide;zirconium(IV) chloride; In dichloromethane; at 0 - 20℃;	Step 3. Preparation of 5-(1-Bromoethyl)-2-trifluoromethylpyridine N-Bromosuccinimide (1.78 g, 0.01 mol) was added to anhydrous fresh methylene chloride (60 mL) at room temperature under an atmosphere of nitrogen. Once dissolved, the solution was cooled to 0 C. The 5-ethyl-2-trifluoromethyl-pyridine pyridine (1.75 g, 0.01 mol) was dissolved in a small amount of anhydrous methylene chloride and was added via syringe followed by zirconium tetrachloride (117 mg, 0.5 mmol). The ice bath was taken away and the mixture allowed to stir at room temperature overnight. TLC showed complete reaction (9:1, hexane:EtOAc). The reaction mixture was quenched with saturated sodium bicarbonate (25 mL). The organic layer was separated and washed with brine and dried (MgSO4). The residue was purified by column chromatography (1:20, EtOAc:Hex) to give the product, 2.04 g (80%), as a pale yellow liquid; 1H NMR (CDCl3) delta 8.77 (s, 1H), 7.97 (d, 1H), 7.69 (d, 1H), 5.21 (q, 1H), 2.08 (d, 3H)

Reference： [1]Patent: US2008/132705,2008,A1 .Location in patent: Page/Page column 4

3
C₁₂H₁₆F₃NO [ No CAS ]
[ 1030632-94-0 ]

Yield	Reaction Conditions	Operation in experiment
	With ammonium acetate; In toluene; at 20 - 90℃; for 1.75h;	Example 4; Preparation of 5-ethyl-2-trifluromethylpyridine; To a 500 mL jacketed reactor equipped with a circulation bath, mechanical stirring, dry-ice/acetone condenser, and a thermowell with digital monitoring was charged 100 mL of toluene followed by 45.2 g (0.63 mol) of ethyl vinyl ether in one portion. The reaction mixture was cooled to 2 C. and then a Teflon line was placed sub-surface into the reaction mixture. Trifluoroacetyl chloride (TFAC) was then bubbled through this Teflon line over a 1 h period until 99.9 g (0.75 mol) of TFAC reagent had been added. The internal reaction temperature rose from 2 C. to 6 C. over the TFAC addition. The circulation bath temperature was then set to 20 C. and the reaction mixture was allowed to warm up to the circulation bath set point and stirred for an additional 1 h. At this time, GC analysis indicated that 4-chloro-4-ethoxy-1,1,1-trifluorobutan-2-one was present in about 89% (relative GC area). This 4-chloro-4-ethoxy-1,1,1-trifluorobutan-2-one/toluene solution was collected into a glass bottle with polycap and used in the condensation reaction without further purification. A one-liter three-neck round bottom flask equipped with mechanical stirring, thermowell with digital monitoring, and a reflux condenser was charged in sequence with 78.8 g (0.57 mol) of anhydrous potassium carbonate, 400 mL of toluene, and then 40.5 g (0.57 mol) pyrrolidine. The slurry was cooled in an ice-water bath and 37.5 g (0.52 mol) of butanal was continuously added via addition funnel over a 1 h period. The internal reaction temperature was maintained below 7 C. by adjusting the addition rate of aldehyde. After stirring the reaction mixture for 46 min with ice-water bath cooling, the ice-bath was removed and the slurry was allowed to warm to ambient temperature and stirred overnight. At this point, GC analysis of the reaction mixture indicated complete formation of 1-(but-1-enyl)pyrrolidine. The reaction mixture was suction filtered and the filtrate was collected into a one-liter three-neck round bottom flask equipped with a magnetic stir bar, thermowell with digital temperature monitoring, and a one piece distillation head. A partial distillation was performed to remove about 275 mL of toluene solvent (bp 60-62 C. at 150 mm Hg). The 1-(but-1-enyl)pyrrolidine/toluene solution was taken into the condensation reaction without further purification. To a one-liter three-neck round bottom flask equipped with mechanical stirring, a thermowell with digital temperature monitoring, and a reflux condenser was charged with the 1-(but-1-enyl)pyrrolidine/toluene solution (example 4). To this mixture was added 93.9 g (0.93 mol) of triethylamine in one portion and the reaction mixture was cooled in an ice-water bath. To this mixture was continuously added via addition funnel the 4-chloro-4-ethoxy-1,1,1-trifluorobutan-2-one/toluene solution (example 4) over a 3 h period. The internal reaction temperature rose from 2 C. to 10 C. during the 4-chloro-4-ethoxy-1,1,1-trifluorobutan-2-one addition. The reaction mixture was stirred an additional 5 min with ice-water bath cooling and then the ice-water bath was removed. The reaction mixture was allowed to warm to ambient temperature and stirred overnight. At this point, GC analysis indicated the presence of both unreacted 1-(but-1-enyl)pyrrolidine (and diene intermediate of formula (IV). The reaction mixture was then heated to 50 C. and stirred for about 1 h. GC analysis of the reaction mixture indicated the disappearance of 1-(but-1-enyl)pyrrolidine. After cooling the reaction mixture to approximately room temperature, 60 g (0.78 mol) of ammonium acetate was added in one portion. The reaction mixture was heated up to 90 C. at which time a gentle reflux was noticed in the reaction vessel. After stirring the heated reaction mixture for 30 min, normal phase LC analysis indicated that diene intermediate of formula (IV) was still present in the reaction mixture. After stirring the reaction mixture for an additional 45 min, normal phase LC indicated no change in the reaction mixture composition. An additional 20 g (0.26 mol) of ammonium acetate was added to the reaction mixture in one portion. The reaction mixture was stirred an additional 30 min and normal phase LC analysis indicated no change from those previously taken. To this reaction mixture was added 200 mL of cold tap water and the reaction mixture was transferred to a 2-liter separatory funnel. The bottom aqueous layer was separated and discarded into a waste container for disposal. The top organic layer (336 g) was taken onto the final isolation/purification stage. GC assay analysis of the organic layer indicated a 71% ?in-pot? yield of crude 5-ethyl-2-trifluromethylpyridine. This organic layer was transferred to a 500 mL three-neck round bottom flask equipped with a magnetic stir bar, thermowell with digital temperature monitoring, and a one piece distillation head. A vacuum was applied and the three fra...

Reference： [1]Patent: US2010/4457,2010,A1 .Location in patent: Page/Page column 6-7

4
2-hydrazino-3-chloro-6-trifluouromethyl pyridine [ No CAS ]
[ 1030632-94-0 ]

Reference： [1]Patent: US2013/261310,2013,A1

5
[ 349-94-0 ]
[ 925-90-6 ]
[ 1030632-94-0 ]

Yield	Reaction Conditions	Operation in experiment
	With 1-methyl-pyrrolidin-2-one; iron(III) chloride; In tetrahydrofuran; diethyl ether; at 2 - 24℃; for 0.6h;	To a 250 mL three-neck round bottom flask was charged iron (III) chloride (268 mg, 1.65 mmol), 3-chloro-6-trifluormethyl pyridine (12.5 g, 68.85 mol, 98% purity) in anhydrous tetrahydrofuran (50 mL), and N-methyl-2-pyrrolidinone (NMP) (13.65 g, 137.7 mmol) via syringe. The reaction mixture was cooled in an ice-water bath. Then, ethyl magnesium bromide (29.8 mL, 89.51 mmol, 3.0 M solution) in diethyl ether was added via syringe over a 23 minute period. During the addition of the Grignard reagent, the addition rate was controlled to allow the reaction mixture temperature to rise from 2 C. to 24 C. The ice-water bath was removed and the reaction mixture was stirred for 13 minutes, at which time GC analysis indicated the reaction was complete. The mixture was then cooled in an ice-water bath and the reaction mixture was quenched with a pre-made solution of ammonium chloride (3.75 g) dissolved in water (8.75 mL) diluted with hydrochloric acid (32 mL, 1 N solution) dropwise via addition funnel. To the resulting slurry was added ethyl acetate (30 mL). The mixture was allowed to stir for 58 minutes to triturate the slurry. Then, the top organic layer was collected. The bottom aqueous layer was extracted with a 25 mL portion of ethyl acetate. The organic layers were combined to give 114 g of a dark brown solution. GC assay analysis of this solution indicated an 84% in-pot yield of the desired 3-ethyl-6-trifluormethyl pyridine. This solution and the solution resulting from Example 9 were combined. The two combined batches were placed into a 500 mL three-neck round bottom flask. Then 2,6-di-tert-butyl-4-methylphenol (BHT) (50 mg) was added to the mixture. A one-piece micro distillation head with integral condenser was placed onto the flask. A vacuum of about 160 mmHg was applied and the low boiling solvents were removed (b.p. 21 C. to 32 C.). The remaining residue was transferred to a 50 mL three-neck round bottom flask and the same distillation head was attached. The vacuum was then adjusted to 20 mmHg and distillate was collected (b.p. 69 C. to 84 C.) to give 22.91 g. This residue was washed with three 5 mL portions of water to remove the NMP to give 18.62 g (72% isolated yield with a plurality of 94% by GC assay) of 3-ethyl-6-trifluormethyl pyridine as a colorless liquid. This yield was based on the theoretical yield of the combined batches. IR (diamond/ZnSe) 2975, 2940, 2882, 1339, 1175, 1135, 1088, 849 cm-1. 1H NMR (300 MHz, CDCl3) delta 1.30 (t, J=7 Hz, 3H), 2.75 (q, J=7 Hz, 2H), 7.60 (d, J=8 Hz, 1H), 7.69 (d, J=8 Hz, 1H), 8.57 (s, 1H). 13C NMR (75.5 MHz, CDCl3) delta 14.9, 25.9, 120.1 (q, JCF=3 Hz, CH), 121.8 (q, JCF=274 Hz, CF3), 136.4, 142.7, 145.7 (q, JCF=35 Hz, C-CF3), 149.8. HRMS (ESI) calcd for C8H8F3N m/z 175.0607, Found 175.0609.

Reference： [1]Patent: US2013/261310,2013,A1 .Location in patent: Paragraph 0107; 0108; 0109

6
[ 51492-01-4 ]
[ 1030632-94-0 ]

Reference： [1]Patent: US2013/261310,2013,A1

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Ghs Precautionary Statements

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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
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
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H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 1030632-94-0 ] {[proInfo.proName]}

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[ 1030632-94-0 ] Synthesis Path-Upstream 1~3

[ 1030632-94-0 ] Synthesis Path-Downstream 1~6

Related Functional Groups of [ 1030632-94-0 ]

Fluorinated Building Blocks

Trifluoromethyls

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Pyridines

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[ 1030632-94-0 ]

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[ 1030632-94-0 ]