[ CAS No. 681249-56-9 ]

Name: 681249-56-9|2-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrazine|95+%
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Quality Control of [ 681249-56-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 681249-56-9 ]

Product Details of [ 681249-56-9 ]

CAS No. :	681249-56-9	MDL No. :	MFCD09834978
Formula :	C₆H₃F₃N₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PODZNIVAQJSKBB-UHFFFAOYSA-N
M.W :	188.11	Pubchem ID :	53393357
Synonyms :

Calculated chemistry of [ 681249-56-9 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.78
TPSA :	43.08 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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	0.99
Consensus Log Po/w :	1.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.78 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (Ali) :	-1.08
Solubility :	15.7 mg/ml ; 0.0835 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	1.11 mg/ml ; 0.0059 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Safety of [ 681249-56-9 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 681249-56-9 ]

* 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 [ 681249-56-9 ]
Downstream synthetic route of [ 681249-56-9 ]

[ 681249-56-9 ] Synthesis Path-Upstream 1~1

1
[ 681249-56-9 ]
[ 681249-57-0 ]

Reference： [1] Patent: WO2006/9886, 2006, A1, . Location in patent: Page/Page column 45
[2] Patent: WO2006/23750, 2006, A2, . Location in patent: Page/Page column 49
[3] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 21, p. 5934 - 5939
[4] Patent: WO2007/136603, 2007, A2, . Location in patent: Page/Page column 33-34

[ 681249-56-9 ] Synthesis Path-Downstream 1~7

1
[ 681249-55-8 ]
[ 681249-56-9 ]

Yield	Reaction Conditions	Operation in experiment
87.8%	With toluene-4-sulfonic acid; trifluoroacetic anhydride In toluene at 90℃; for 48h; Industrial scale;	1.S3; 2.S3; 3.S3; 4.S3 The third step: Preparation of 2-(trifluoromethyl)-[1,2,4]triazolo[1,5-α]pyrazine Combine 2,2,2-trifluoro-N'-hydroxy-N-pyrazin-2-yl acetimidamide (2.06kg, 10mol), toluene (10L),A mixture of 4-toluenesulfonyl chloride (2.10kg, 11mol) and trifluoroacetic anhydride (10.5kg, 50mol) was heated to 90°C and stirred for 48 hours.After concentration under reduced pressure, the pH was adjusted to 8 with aqueous sodium bicarbonate solution, and the remaining mixture was extracted three times with ethyl acetate.Concentrate to dryness, then dissolve in 1.5L ethyl acetate, slowly add 10L n-hexane,A solid precipitated out and filtered to obtain 1.65 kg of a yellow solid (molar yield 87.8%),
	Stage #1: 2,2,2-trifluoro-N’-hydroxy-N-pyrazin-2-ylacetimidamide With PPA at 150℃; for 18h; Stage #2: With ammonia In water	7.C Step C: 2-(Trifluoromethyl) r 1,2,41 triazolor 1,5-alpyrazine; ^A mixture of 2,2,2-trifluoro-A^'-hydroxy-A^-pyrazin-2-ylethanimidamide (10.5 g, 50.97 mmol, from Step B) and polyphosphoric acid (80 mL) was heated to 150 °C with stirring for 18 h. The solution was added to ice and neutralized by addition of ammonium hydroxide. The dark aqueous solution was extracted three times with ethyl acetate, washed with brine, and dried over anhydrous magnesium sulfate. Concentration followed by flash chromatography (50% then 100% ethyl acetate/hexane) afforded the title compound as a yellow solid.'H-NMR (500 MHz, CDC13): 5 8.42 (d, 1H, J=4.6 Hz), 8.67 (dd, 1H, J=1.4 and 4.6 Hz), 9.47 (d, 1H, J=1.4Hz). LC/MS 189 (M+l).
	With PPA at 150℃; for 18h;	7.C A mixture of 2,2,2-trifluoro-Af'-hydroxy-7V-pyrazin-2-ylethanimidamide (10.5 g, 50.97mmol, from Step B) and polyphosphoric acid (80 mL) was heated to 150°C with stirring for 18 h. Thesolution was added to ice and neutralized by addition of ammonium hydroxide. The dark aqueoussolution was extracted three times with ethyl acetate, washed with brine, and dried over anhydrousmagnesium sulfate. Concentration followed by flash chromatography (1:1 hexanerethyl acetate and then100% ethyl acetate) afforded the title compound as a yellow solid.'H-NMR (500 MHz, CDC13): 5 8.42 (d, 1H, J=4.6 Hz), 8.67 (dd, 1H, J=1.4 and 4.6 Hz), 9.47 (d, 1H,J=1.4 Hz); LC/MS 189 (M+l).

Stage #1: 2,2,2-trifluoro-N’-hydroxy-N-pyrazin-2-ylacetimidamide With PPA at 150℃; for 18h; Stage #2: With ammonia In water at 0℃;

2 A mixture of 2,2,2-trifluoro-N'-hydroxy-N-pyrazin-2-ylethanimidamide (10.5 g, 50.97 mmol, from Step B) and polyphosphoric acid (80 mL) was heated to 1500C with stirring for 18 h. The solution was added to ice and neutralized by addition of ammonium hydroxide. The dark aqueous solution was extracted three times with ethyl acetate, washed with brine, and dried over anhydrous magnesium sulfate. Concentration followed by flash chromatography (50% then100% ethyl acetate/hexane) afforded the title compound as a yellow solid.1H-NMR (500 MHz3 CDCl3): δ 8.42 (d, IH, J=4.6 Hz), 8.67 (dd, IH, J=I .4 and 4.6 Hz), 9.47 (d, IH, J=1.4 Hz). LC/MS 189 (M+l).

Reference： [1]Current Patent Assignee: SHANGHAI ZAIQI BIO TECH - CN111635407, 2020, A Location in patent: Paragraph 0031-0032; 0037-0041; 0046-0050; 0054-0058; 0063
[2]Current Patent Assignee: MERCK & CO INC - WO2006/9886, 2006, A1 Location in patent: Page/Page column 45
[3]Current Patent Assignee: MERCK & CO INC - WO2006/23750, 2006, A2 Location in patent: Page/Page column 49
[4]Current Patent Assignee: MERCK & CO INC - WO2007/136603, 2007, A2 Location in patent: Page/Page column 33

2
[ 681249-56-9 ]
[ 681249-57-0 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen;palladium 10% on activated carbon; In ethanol; at 20℃; for 18.0h;	Step D; 2-(Trifluoromethyl)-5,6,7,8-tetrahydrori,2,41triazolori,5-alpyrazine; 2-(Trifluoromethyl)-[l,2,4]triazolo[l,5-a]pyrazine (340 mg, 1.81 mmol, from Step C) was hydrogenated under atmospheric hydrogen with 10% palladium on carbon (60 mg) as a catalyst in ethanol (10 mL) at ambient temperature for 18 h. Filtration through Celite followed by concentration gave a dark colored oil. Flash chromatography (100% ethyl acetate, then 10% methanol/dichloromethane) gave the title compound as a white solid.JH-NMR (500 MHz, CDC13): 5 1.80 (br, 1H), 3.40 (t, 2H, J = 5.5 Hz), 4.22-4.26 (m, 4H); LC/MS 193 (M+l).
	With hydrogen;palladium 10% on activated carbon; In ethanol; at 20℃; for 18.0h;	2-(Trifluoromethyl)[l,2,4]triazolo[l,5-a]pyrazine (340 mg, 1.81 mmol, from Step C) washydrogenated under atmospheric hydrogen with 10% palladium on carbon (60 mg) as a catalyst inethanol (10 mL) at ambient temperature for 18 h. Filtration through Celite followed by concentrationgave a dark colored oil. Flash chromatography (100% ethyl acetate, then 10%methanol/dichloromethane) gave the title compound as a white solid.JH-NMR (500 MHz, CDC13): 8 1.80 (br, 1H), 3.40 (t, 2H, 1 = 5.5 Hz), 4.22-4.26 (m, 4H); LC/MS 193(M+l).
	With hydrogen;palladium 10% on activated carbon; In ethanol; at 20℃; for 18.0h;	2-(TrifluoromethyI)-[l,2,4]triazolo[l,5-alpha]pyrazine (340 mg, 1.81 mmol, from Step C) was hydrogenated under atmospheric hydrogen with 10% palladium on carbon (60 mg) as a catalyst in ethanol (10 mL) at ambient temperature for 18 h. Filtration through Celite followed by concentration <n="35"/>gave a dark colored oil. Flash chromatography (100% ethyl acetate, then 10% methanol/ dichloromethane) gave the title compound as a white solid.1H-NMR (500 MHz, CDCl3): delta 1.80 (br, IH), 3.40 (t, 2H, J = 5.5 Hz), 4.22-4.26 (m, 4H); LC/MS 193 (M+l).

Reference： [1]Patent: WO2006/9886,2006,A1 .Location in patent: Page/Page column 45
[2]Patent: WO2006/23750,2006,A2 .Location in patent: Page/Page column 49
[3]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 5934 - 5939
[4]Patent: WO2007/136603,2007,A2 .Location in patent: Page/Page column 33-34

3
[ 681249-56-9 ]
[ 877402-65-8 ]

Yield	Reaction Conditions	Operation in experiment
	With bromine In ethanol at 0℃; for 0.333333h;	28.A A solution of 500 mg (2.66 mmol) of 2-(trifluoromethyl)[l,2,4]triazolo[l,5-

Reference： [1]Current Patent Assignee: MERCK & CO INC - WO2006/23750, 2006, A2 Location in patent: Page/Page column 57

4
[ 681249-55-8 ]
[ 681249-56-9 ]

Yield	Reaction Conditions	Operation in experiment
	With PPA at 150℃; for 18h;

Reference： [1]Kowalchick, Jennifer E.; Leiting, Barbara; Pryor, KellyAnn D.; Marsilio, Frank; Wu, Joseph K.; He, Huaibing; Lyons, Kathryn A.; Eiermann, George J.; Petrov, Aleksandr; Scapin, Giovanna; Patel, Reshma A.; Thornberry, Nancy A.; Weber, Ann E.; Kim, Dooseop [Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 21, p. 5934 - 5939]

5
[ 763114-26-7 ]
[ 681249-56-9 ]
[ 1358715-18-0 ]

Yield	Reaction Conditions	Operation in experiment
	With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 12h;	13 2-Fluoro-5-[(4-oxo-3H-phthalazin-1-yl) methyl]benzoic acid 1a (780 mg, 2.65 mmol) was dissolved in 15 mL of N,N-dimethylformamide, and then benzotriazole-N,N,N',N'-tetramethyl urea hexafluorophosphate (1.80 g, 4.77 mmol), 2-(trifluoromethyl)-5,6,7,8-tetrahydrogen-[1,2,4]triazolo[1,5-α]pyrazine (560 mg, 2.92 mmol, prepared by the well-known method in international patent application publication No. WO2009025784) and N,N-diisopropylethylamine (1.4 mL, 7.95 mmol) were added and the resulting mixture was reacted for 12 hours. The reaction mixture was concentrated under reduced pressure, added with 30 mL of water, extracted with ethyl acetate (30 mL*3), and then the organic phases were combined, washed with saturated sodium chloride solution (20 mL), dried by anhydrous sodium sulfate, filtered, and the filtrate was concentrated under reduced pressure. The residue was eluted and purified with methanol/dichloromethane by thin layer chromatography, and then 4-[[3-[[2-(trifluoromethyl)-5,6,7, 8-tetrahydro-[1,2,4]triazolo[1,5-α]pyrazine-7-yl]carbonyl]-4-fluorophenyl]methyl-1(2H)-phthalazinone (210 mg, pale yellow solid) was obtained. No significant characteristic peaks were detected by XRPD, as shown in .

Reference： [1]Current Patent Assignee: JIANGSU HENGRUI MEDICINE CO., LTD. - US2020/291031, 2020, A1 Location in patent: Paragraph 0061

6
[ 681249-56-9 ]
C₆H₇F₃N₄*(x)H₃O₄P [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 25 °C / 3000.3 Torr 2: phosphoric acid / isopropyl alcohol / 20 °C

Reference： [1]Current Patent Assignee: JIANGSU HENGRUI MEDICINE CO., LTD. - US2021/70760, 2021, A1

7
[ 681249-56-9 ]
C₆H₇F₃N₄*ClH [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 25 °C / 3000.3 Torr 2: hydrogenchloride / ethyl acetate / 0 °C / Large scale

Reference： [1]Current Patent Assignee: JIANGSU HENGRUI MEDICINE CO., LTD. - US2021/70760, 2021, A1

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Physical hazards
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H220	Extremely flammable gas
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H222	Extremely flammable aerosol
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H250	Catches fire spontaneously if exposed to air
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H260	In contact with water releases flammable gases which may ignite spontaneously
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H316	Causes mild skin irritation
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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. 681249-56-9 ]

Quality Control of [ 681249-56-9 ]

Related Doc. of [ 681249-56-9 ]

Product Details of [ 681249-56-9 ]

Calculated chemistry of [ 681249-56-9 ]

Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

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Application In Synthesis of [ 681249-56-9 ]

[ 681249-56-9 ] Synthesis Path-Upstream 1~1

[ 681249-56-9 ] Synthesis Path-Downstream 1~7

Related Functional Groups of [ 681249-56-9 ]

Fluorinated Building Blocks

Trifluoromethyls

Related Parent Nucleus of [ 681249-56-9 ]

Other Aromatic Heterocycles

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Prevention

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[ 681249-56-9 ]

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[ 681249-56-9 ]