[ CAS No. 159981-19-8 ] {[proInfo.proName]}

Name: 159981-19-8|6-(2,2,2-Trifluoroethoxy)nicotinaldehyde|98%
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Quality Control of [ 159981-19-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 159981-19-8 ]

Product Details of [ 159981-19-8 ]

CAS No. :	159981-19-8	MDL No. :	MFCD06738679
Formula :	C₈H₆F₃NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XKOBNYABZGUMQN-UHFFFAOYSA-N
M.W :	205.13	Pubchem ID :	21698499
Synonyms :

Calculated chemistry of [ 159981-19-8 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.11
TPSA :	39.19 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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.14 mg/ml ; 0.00556 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.39 mg/ml ; 0.00677 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.2 mg/ml ; 0.000975 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Safety of [ 159981-19-8 ]

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 [ 159981-19-8 ]

* 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 [ 159981-19-8 ]
Downstream synthetic route of [ 159981-19-8 ]

[ 159981-19-8 ] Synthesis Path-Upstream 1~3

1
[ 1373862-15-7 ]
[ 159981-19-8 ]

Yield	Reaction Conditions	Operation in experiment
287 mg	With diisobutylaluminium hydride In toluene at -78℃; for 1 h; Inert atmosphere	General procedure: (2) Diisobutylaluminum hydride (toluene solution, 1.01 mol/L, 1.95 mL, 1.97 mmol) was added dropwise to a solution of N-methoxy-N-methyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide obtained (432 mg, 1.64 mmol) in toluene (11 mL) at -78°C under a nitrogen atmosphere. The mixture was stirred at the same temperature for 1 hr. Methanol (5 mL) was added dropwise to the reaction mixture, the mixture was warmed to room temperature, and 50percent aqueous Rochelle salt solution (10 mL) was added thereto, followed by stirring for 1.5 hr. The mixture was extracted with chloroform and the organic layer was concentrated under reduced pressure. The resulting residue was purified by silica gel column chromatography (hexane:ethyl acetate = 9:1 → 7:3) to afford the title compound as a colorless solid (287 mg). ¹H NMR (300 MHz, CDCl₃) δ ppm 4.86 (q, J = 8.4 Hz, 2 H), 6.97 - 7.02 (m, 1 H), 8.16 (dd, J = 8.6, 2.3 Hz, 1 H), 8.62 - 8.66 (m, 1 H), 10.00 (d, J = 0.6 Hz, 1 H). LCMS retention time: 1.86 min. (Condition 3) MS ESI/APCI Dual posi: 206[M+H]⁺.

Reference： [1] Patent: EP2687507, 2014, A1, . Location in patent: Paragraph 0379

2
[ 287979-27-5 ]
[ 159981-19-8 ]

Reference： [1] Patent: US2018/237419, 2018, A1,

3
[ 73781-91-6 ]
[ 159981-19-8 ]

Reference： [1] Patent: US2018/237419, 2018, A1,

[ 159981-19-8 ] Synthesis Path-Downstream 1~14

1
[ 1029052-74-1 ]
[ 159981-19-8 ]
[ 1029047-25-3 ]

Yield	Reaction Conditions	Operation in experiment
		Step 1 - Synthesis of[5-(5-chloro-lH-pyrrolo[2,3-b]pyridin-3-ylmethyl)-pyridin-2-yl]-[6-(2,2,2- trifluoro-ethoxy)-pyridin-3-ylmethyl]-amine (P-0409):; [0254] To 5-(l -benzenesulfonyl-5-chloro-lH-pyrrolo[2,3-b]pyridin-3-ylmethyl)-pyridin-2- ylamine (599, 124.1 mg, 0.31 mmol, prepared as described in Example 29, Scheme 185) in ethanol (3.00 mL) and acetic acid (0.2 mL) were added 6-(2,2,2-trifluoro-ethoxy)-pyridine-3- carbaldehyde (603, 164.0 mg, 0.80 mmol) and silica supported cyanoborohydride (1.21 mmol/g, 0.700 g). The reaction was irradiated with microwave on 300 watts, 1000C for 150 minutes. To the reaction was added a solution of potassium hydroxide (9.0 M in water, 1.0 mL). The reaction was irradiated with microwave on 300 watts, 100 0C for 10 minutes. The reaction was poured into aqueous potassium carbonate and extracted with ethyl acetate. The organic layer was dried over anhydrous sodium sulfate and filtered. The filtrate was concentrated and purified by silica gel column chromatography eluting with 20% to 100% ethyl acetate in hexane to give the desired compound (P-0409, 10.6 mg, 7.6%). MS ESI) [M+H+]+ = 448.4.

Reference： [1]Patent: WO2008/63888,2008,A2 .Location in patent: Page/Page column 115

Yield	Reaction Conditions	Operation in experiment
	With manganese(IV) oxide; In acetonitrile; for 24h;	General procedure: To a solution of (4-chloro-2-fluorophenyl)methanol (222mg) in MeCN (20ml) was added Mn02 (480mg). The mixture was stirred for 24h. The mixture was filtered over celite, the org. layer was dried over MgS04 and evaporated in vacuo. The crude aldehyde was used without purification in the next step. LC-MS (A): tR = 0.76min; [M+H]+: not visible.

3
[ 159981-19-8 ]
[ 1779-49-3 ]
[ 1373863-30-9 ]

Yield	Reaction Conditions	Operation in experiment
75%		n-Butyllithium (5.14 mL, 13.4 mmol) is added to a suspension of methyltriphenylphosphonium bromide (4.41 g, 12.34 mmol) in tetrahydrofuran (51 mL) at -78 oC under nitrogen atmosphere . The reaction mixture is warmed to room temperature to yield deep red ylide solution. To ylide solution, cooling in ice, is introduced <strong>[159981-19-8]6-(2,2,2-trifluoroethoxy)nicotinaldehyde</strong> (2.11 g, 10.3 mmol, Step-1) in tetrahydrofuran (10 mL) and stirred at room temperature for 3 hours. The reaction mixture is poured into water, extracted with ethyl acetate and dried over sodium sulfate and concentrated in vacuo. The residue is purified by column chromatography on silica gel eluting with n-hexane / ethyl acetate (10:1) to give 1.56 g (75% yield) of the title compound as colorless oil.1H-NMR (300 MHz, CDCl3) delta 8.10 (1H, d, J = 2.6 Hz), 7.75 (1H, dd, J = 8.4, 2.6 Hz), 6.84 (1H, d, J = 8.4 Hz), 6.65 (1H, dd, J = 17.6, 11.0 Hz), 5.68 (1H, d, J = 17.6 Hz), 5.27 (1H, d, J = 11.0 Hz), 4.76 (2H, q, J = 8.4 Hz), MS (ESI) m/z: 204 (M+H)+.

Reference： [1]Patent: WO2012/53186,2012,A1 .Location in patent: Page/Page column 138

4
[ 159981-19-8 ]
1-(6-(2,2,2-trifluoroethoxy)pyridin-3-yl)ethane-1,2-diol [ No CAS ]

Reference： [1]Patent: WO2012/53186,2012,A1

5
[ 159981-19-8 ]
2-hydroxy-2-(6-(2,2,2-trifluoroethoxy)pyridin-3-yl)ethyl 4-methylbenzenesulfonate [ No CAS ]

Reference： [1]Patent: WO2012/53186,2012,A1

6
[ 159981-19-8 ]
5-(oxiran-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine [ No CAS ]

Reference： [1]Patent: WO2012/53186,2012,A1

7
[ 159981-19-8 ]
2-azido-2-(6-(2,2,2-trifluoroethoxy)pyridin-3-yl)ethanol [ No CAS ]

Reference： [1]Patent: WO2012/53186,2012,A1

8
[ 1373862-15-7 ]
[ 159981-19-8 ]

Yield	Reaction Conditions	Operation in experiment
287 mg	With diisobutylaluminium hydride; In toluene; at -78℃; for 1h;Inert atmosphere;	General procedure: (2) Diisobutylaluminum hydride (toluene solution, 1.01 mol/L, 1.95 mL, 1.97 mmol) was added dropwise to a solution of N-methoxy-N-methyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide obtained (432 mg, 1.64 mmol) in toluene (11 mL) at -78C under a nitrogen atmosphere. The mixture was stirred at the same temperature for 1 hr. Methanol (5 mL) was added dropwise to the reaction mixture, the mixture was warmed to room temperature, and 50% aqueous Rochelle salt solution (10 mL) was added thereto, followed by stirring for 1.5 hr. The mixture was extracted with chloroform and the organic layer was concentrated under reduced pressure. The resulting residue was purified by silica gel column chromatography (hexane:ethyl acetate = 9:1 ? 7:3) to afford the title compound as a colorless solid (287 mg). 1H NMR (300 MHz, CDCl3) delta ppm 4.86 (q, J = 8.4 Hz, 2 H), 6.97 - 7.02 (m, 1 H), 8.16 (dd, J = 8.6, 2.3 Hz, 1 H), 8.62 - 8.66 (m, 1 H), 10.00 (d, J = 0.6 Hz, 1 H). LCMS retention time: 1.86 min. (Condition 3) MS ESI/APCI Dual posi: 206[M+H]+.

Reference： [1]Patent: EP2687507,2014,A1 .Location in patent: Paragraph 0379

9
[ 159981-19-8 ]
7-(benzylthio)-1,2,3,4-tetrahydroisoquinoline [ No CAS ]
7-(benzylthio)-2-((6-(2,2,2-trifluoroethoxy)pyridin-3-yl)methyl)-1,2,3,4-tetrahydroisoquinoline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With acetic acid; In methanol; at 40℃;	Resin-bound tetra-alkylcyanoborohydride (9.03 g, 21.2 mmol) was added to a preformed mixture of 7-(benzylthio)-1,2,3,4-tetrahydroisoquinoline (4 g, 14.1 mmol), <strong>[159981-19-8]6-(2,2,2-trifluoroethoxy)nicotinaldehyde</strong> (3.18 g, 15.5 mmol), and glacial acetic acid (3.23 ml, 56.4 mmol) in MeOH (35 ml). The reaction vessel was fitted with a reflux condensor and heated to 40 C. overnight. The reaction mixture was cooled to room temperature, filtered through a fritted funnel, then neutralized by the addition of saturated aqueous NaHCO3 solution. The layers were cut and the aqueous phase extracted with EtOAc×3. The combined organic layers were dried over MgSO4, filtered, and concentrated under reduced pressure. The residue was purified by medium pressure liquid chromatography ?MPLC? (KP-Sil 100 g SNAP column, BIOTAGE system) eluting with 1% MeOH/DCM over 3 CV followed by a gradient of 6-9% MeOH/DCM over 8 CV to give the desired compound. LC/MS (m/z): 445 (M+H)+

Reference： [1]Patent: US2018/9796,2018,A1 .Location in patent: Paragraph 0245; 0246

10
[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanol [ No CAS ]
[ 159981-19-8 ]

Yield	Reaction Conditions	Operation in experiment
	With manganese(IV) oxide; In dichloromethane; at 20℃; for 16h;	To a solution of [6-(2,2,2-trifluoro-ethoxy)-pyridin-3-yl]-methanol (2.7 g) in DCM (150 mL) was added MnO2 (16.9 g). After stirring for 16 hours at RT, the mixture was filtered through a pad of Celite. The filtrate was concentrated in vacuo to provide 6-(2,2,2-trifluoro-ethoxy)-pyridine-3-carbaldehyde. MS ESI+: m/z=206 [M+H]+.

Reference： [1]Patent: US2018/237419,2018,A1 .Location in patent: Paragraph 0254

11
[ 287979-27-5 ]
[ 159981-19-8 ]

Reference： [1]Patent: US2018/237419,2018,A1

12
[ 73781-91-6 ]
[ 159981-19-8 ]

Reference： [1]Patent: US2018/237419,2018,A1

13
[ 159981-19-8 ]
[ 932-17-2 ]
3-[1-[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]meth-(E)-ylidene]pyrrolidin-2-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		To a suspension of NaH (2.0 g) in THF (100 mL) was added a mixture of 1-acetyl-pyrrolidin-2-one (1.6 g), <strong>[159981-19-8]6-(2,2,2-trifluoro-ethoxy)-pyridine-3-carbaldehyde</strong> (2.6 g) and THF (5 mL) dropwise at ice-bath temperature. After the addition was complete, the reaction mixture was stirred for 10 min at ice-bath temperature. Acetic acid (5 mL) was slowly added dropwise to destroy the excess NaH. The reaction mixture was poured into ice-water and extracted with EA (100 mL*2). The combined organic layers were dried over Na2SO4, filtered and concentrated. The residue was purified by SGC (DCM/MeOH=20:1) to provide 3-[1-[6-(2,2,2-trifluoro-ethoxy)-pyridin-3-yl]-meth-(E)-ylidene]-pyrrolidin-2-one. MS ESI+: m/z=273 [M+H]+.

Reference： [1]Patent: US2018/237419,2018,A1 .Location in patent: Paragraph 0253

14
[ 159981-19-8 ]
3-[6-(2,2,2-trifluoroethoxy)pyridin-3-ylmethyl]pyrrolidin-2-one [ No CAS ]
3-[6-(2,2,2-trifluoroethoxy)pyridin-3-ylmethyl]pyrrolidin-2-one [ No CAS ]

Reference： [1]Patent: US2018/237419,2018,A1

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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
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
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. 159981-19-8 ] {[proInfo.proName]}

Quality Control of [ 159981-19-8 ]

Related Doc. of [ 159981-19-8 ]

Product Details of [ 159981-19-8 ]

Calculated chemistry of [ 159981-19-8 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 159981-19-8 ]

Application In Synthesis of [ 159981-19-8 ]

[ 159981-19-8 ] Synthesis Path-Upstream 1~3

[ 159981-19-8 ] Synthesis Path-Downstream 1~14

Related Functional Groups of [ 159981-19-8 ]

Fluorinated Building Blocks

Aldehydes

Ethers

Trifluoromethyls

Related Parent Nucleus of [ 159981-19-8 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 159981-19-8 ]

Related Parent Nucleus of
[ 159981-19-8 ]