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[ CAS No. 455-18-5 ] {[proInfo.proName]}

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Chemical Structure| 455-18-5
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Product Details of [ 455-18-5 ]

CAS No. :455-18-5 MDL No. :MFCD00001826
Formula : C8H4F3N Boiling Point : -
Linear Structure Formula :- InChI Key :DRNJIKRLQJRKMM-UHFFFAOYSA-N
M.W : 171.12 Pubchem ID :67995
Synonyms :

Calculated chemistry of [ 455-18-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.16
TPSA : 23.79 Ų

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) : -5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 2.79
Log Po/w (WLOGP) : 3.73
Log Po/w (MLOGP) : 2.52
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 2.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.186 mg/ml ; 0.00109 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.194 mg/ml ; 0.00113 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.074 mg/ml ; 0.000433 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 455-18-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 UN#:3439
Hazard Statements:H301+H311+H331-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 455-18-5 ]

* 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 [ 455-18-5 ]
  • Downstream synthetic route of [ 455-18-5 ]

[ 455-18-5 ] Synthesis Path-Upstream   1~17

  • 1
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  • [ 320-94-5 ]
  • [ 116965-16-3 ]
Reference: [1] Patent: CN108558672, 2018, A, . Location in patent: Paragraph 0037; 0039; 0041; 0043; 0045; 0047; 0049-0055
  • 2
  • [ 455-18-5 ]
  • [ 1891-90-3 ]
YieldReaction ConditionsOperation in experiment
95% at 70℃; for 24 h; Schlenk technique; Sealed tube General procedure: To an oven dried Schlenk carousel tube containing the appropriate nitrile (1 mmol) was added palladium acetate (11 mg, 5 molpercent), 2,2'-bipyridine (7.8 mg, 5 molpercent) and water (2 mL, 0.5 M). The tube was then sealed and the reaction mixture heated at 70 °C for 24 hours. After being allowed to cool to room temperature, the reaction mixture was diluted with methanol (5 mL) and the solvent removed in vacuo on a rotary evaporator whilst azeotroping with toluene. Where the reaction had gone to quantitative conversion or the starting nitrile was volatile, the crude reaction mixture was passed through a short plug of silica to remove the catalyst (eluting with DCM/MeOH, 95:5). Otherwise, the primary amide products were purified by column chromatography (eluting with DCM/MeOH, 95:5, unless otherwise stated).
90% for 1 h; Schlenk technique; Reflux; Green chemistry General procedure: In a Schlenk-tube of approximately 12 mL volume, 0.05 mmol Ru(II)-precursor (1, 2 or RuCl3×3H2O) and 0.15 mmol phosphine ligand were dissolved in 3 mL water. This was followed by addition of 1 mmol nitrile. The tube was equipped with a reflux condenser and then immersed to an oil bath of 108-110 °C temperature. The reaction mixture was stirred magnetically under reflux on air. In case of aliphatic nitriles heavy-walled closed reaction tubes of 5 mL volume were used. At the end of the reaction (or at other appropriate reaction times) 50 μL samples were withdrawn from the hot reaction mixture and these were extracted with 3×2 mL dichloromethane. A 1.5 mL portion of the combined organic phases was passed through a plug of unhydrous MgSO4 and the resulting clear solution was analysed by gas chromatography.
77% With Acetaldehyde oxime; [(eta.(5)-pentamethylcyclopentadienyl)Rh(H2O)3](OTf)2 In water at 50℃; for 6 h; Schlenk technique A solution of 4- (trifluoromethyl) benzonitrile (171 mg, 1 mmol), [Cp * Rh (H2O)3] [OTf]2(3.0 mg, 0.005 mmol, 0.5 molpercent), acetaldehyde oxime (65 mg, 1.1 mmol) and water (1 ml) were successively added to a 25 ml Schlenk reaction flask.The reaction mixture was reacted at 50 ° C for 6 hours, then cooled to room temperature, and the water was removed by rotary evaporation to remove the title product. The yield was 77percent
77% With C20H24ClNO2Ru; sodium hydroxide In isopropyl alcohol at 79.84℃; for 4 h; Inert atmosphere; Schlenk technique General procedure: To a stirred solution of half-sandwich ruthenium complex (0.25molpercent) in 2.0mL of isopropanol were added NaOH (0.3mmol) and benzonitrile (0.3mmol) followed by stirring for 4h at 353K. After completion of the reaction (monitored by TLC), the resulting solution was evaporated to dryness at reduced pressure. The crude products loaded directly onto a column of silica gel and purified by column chromatography to yield the corresponding amides [15].
33% With oxygen; copper; ammonium chloride In N,N-dimethyl-formamide at 120℃; Sealed tube In the reaction vessel was added 25molpercent Cu, the reaction tube was evacuated, filled with oxygen,0.2 mmol of 4-trifluoromethylbenzonitrile, 0.5 mmol of ammonium chloride and 2 ml of N, N-dimethylformamide were added in an atmosphere of oxygen, the reaction vessel was sealed, and reacted at 120 ° C,After the reaction was completed, it was washed with water, extracted with chloroform, dried and evaporated under reduced pressure to remove the solvent. The crude product was separated by column chromatography to give the desired product in a yield of 33percent.
0.3 g With dihydrogen peroxide; potassium carbonate In dimethyl sulfoxide at 0 - 20℃; for 1 h; To a cold solution of 4-(trifluoromethyl)benzonitrile (0.500 g, 2.92 mmol) in DMSO (6.0 mL) was added H202 (50percent) (5 mL) at 0°C, followed by portion -wise addition of K2CO3 (0.121 g, 0.87 mmol). The reaction mass was allowed to attain RT and stirred for 1 h. The reaction mass was quenched in ice water and extracted with DCM and concentrated to afford 0.300 g of product. 1H NMR (400 MHz, DMSO d6): δ 7.60 (br s, 1H), 7.82 (d, J= 7.5 Hz, 2H), 8.05 (d, J = 6.6 Hz, 2H), 8.17 (br s, 1H); MS (m/z): 190.11 (M+H+).

Reference: [1] Dalton Transactions, 2015, vol. 44, # 27, p. 12082 - 12085
[2] Applied Organometallic Chemistry, 2014, vol. 28, # 12, p. 900 - 907
[3] Catalysis Science and Technology, 2015, vol. 5, # 3, p. 1606 - 1622
[4] Organic Letters, 2009, vol. 11, # 24, p. 5598 - 5601
[5] Organic Syntheses, 2012, vol. 89, p. 66 - 72
[6] Tetrahedron Letters, 2017, vol. 58, # 43, p. 4090 - 4093
[7] Chemical Communications, 2016, vol. 52, # 7, p. 1436 - 1438
[8] Tetrahedron Letters, 2014, vol. 55, # 26, p. 3615 - 3617
[9] Catalysis Science and Technology, 2015, vol. 5, # 5, p. 2865 - 2868
[10] Advanced Synthesis and Catalysis, 2016, vol. 358, # 18, p. 2889 - 2894
[11] European Journal of Organic Chemistry, 2017, vol. 2017, # 14, p. 1870 - 1875
[12] Catalysis Science and Technology, 2018, vol. 8, # 10, p. 2606 - 2616
[13] New Journal of Chemistry, 2013, vol. 37, # 10, p. 2987 - 2990
[14] Patent: CN104744288, 2017, B, . Location in patent: Paragraph 0056; 0057; 0058; 0059
[15] Polyhedron, 2017, vol. 138, p. 1 - 6
[16] Patent: CN106478442, 2017, A, . Location in patent: Paragraph 0058; 0059; 0060
[17] Tetrahedron Letters, 2010, vol. 51, # 13, p. 1639 - 1641
[18] Organometallics, 2013, vol. 32, # 3, p. 824 - 834
[19] Patent: WO2013/186692, 2013, A1, . Location in patent: Page/Page column 123
[20] Chemical Communications, 2014, vol. 50, # 61, p. 8303 - 8305
[21] Catalysis Science and Technology, 2015, vol. 5, # 3, p. 1953 - 1960
[22] Patent: CN105820061, 2016, A, . Location in patent: Paragraph 0140-0143
[23] ACS Catalysis, 2014, vol. 4, # 9, p. 3096 - 3104
  • 3
  • [ 455-19-6 ]
  • [ 455-18-5 ]
  • [ 1891-90-3 ]
YieldReaction ConditionsOperation in experiment
79 %Chromat. With hydroxylamine hydrochloride; zinc trifluoromethanesulfonate In toluene at 100℃; for 24 h; General procedure for the synthesis of nitriles: A pressure tube was charged with an appropriate amount of Zn(OTf)2 (0.036 mmol, 5.0 mol percent), the corresponding aldehyde (0.72 mmol) and hydroxylamine hydrochloride (1.2 equiv, 0.86 mmol). After the addition of toluene (2.0 mL) the reaction mixture was stirred in a preheated oil bath at 100 °C for 24 h. The mixture was cooled in an ice bath and biphenyl (internal standard) was added. The solution was diluted with dichloromethane and an aliquot was taken for GC-analysis (30 m Rxi-5 ms column, 40-300 °C). The solvent was carefully removed and the residue was purified by column chromatography (n-hexane/ethyl acetate). The analytical properties of the corresponding nitriles are in agreement with the literature.
Reference: [1] Tetrahedron Letters, 2012, vol. 53, # 7, p. 882 - 885
  • 4
  • [ 455-18-5 ]
  • [ 3599-89-1 ]
  • [ 1891-90-3 ]
YieldReaction ConditionsOperation in experiment
177 mg With caesium carbonate; copper(I) bromide In dimethyl sulfoxide at 120℃; for 16 h; To a solution of propionamidine hydrochloride (1.90 g, 17.5 mmol) and α,α,α-trifluoro-p-tolunitrile (2.0 g, 11.7 mmoles) in 30 mL of dimethylsulfoxide was added cesium carbonate (11.4 g, 34.9 mmol) and copper(I) bromide (0.3 g, 1.05 mmol) and the mixture was stirred and heated at 120 °C for 16 h, open to the air. After the reaction was completed, the reaction mixture was cooled and diluted with water, quenched with saturated aqueous sodium bicarbonate solution and extracted with ethyl acetate. The aqueous layer was separated and extracted twice with ethyl acetate. The combined ethyl acetate layers were washed with saturated EDTA aqueous solution and brine, dried over MgS04 and concentrated to give 1.69 g of crude solid. The crude solid was dissolved in diethyl ether. A white solid was filtered off as by-product, 177 mg of intermediate 4-trifluoromethyl benzamide. The filtrate was concentrated and the residue was purified by a 40 gram silica gel column eluting with a gradient of 10percent, 25percent, 50percent> ethyl acetate in hexanes to give the title compound as a solid (0.57 g). (0454) lH NMR δ 8.20 (d, 2H), 7.69 (d, 2H), 2.90 (q, 2H), 1.42 (t, 3H).
Reference: [1] Patent: WO2016/33285, 2016, A1, . Location in patent: Page/Page column 38
  • 5
  • [ 402-43-7 ]
  • [ 455-18-5 ]
  • [ 1891-90-3 ]
Reference: [1] Organometallics, 2015, vol. 34, # 10, p. 1942 - 1956
  • 6
  • [ 3300-51-4 ]
  • [ 455-18-5 ]
  • [ 1891-90-3 ]
Reference: [1] Tetrahedron Letters, 2010, vol. 51, # 49, p. 6457 - 6459
  • 7
  • [ 402-43-7 ]
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  • [ 1891-90-3 ]
Reference: [1] Organometallics, 2012, vol. 31, # 2, p. 729 - 738
  • 8
  • [ 455-18-5 ]
  • [ 3300-51-4 ]
Reference: [1] Synlett, 2001, # 10, p. 1623 - 1625
[2] Angewandte Chemie - International Edition, 2016, vol. 55, # 47, p. 14653 - 14657[3] Angew. Chem., 2016, vol. 128, # 47, p. 14873 - 14877,5
[4] Chemical Science, 2018, vol. 9, # 45, p. 8553 - 8560
[5] Chemistry - A European Journal, 2016, vol. 22, # 14, p. 4991 - 5002
[6] Chemical Communications, 2014, vol. 50, # 40, p. 5391 - 5393
[7] Patent: US2016/145193, 2016, A1, . Location in patent: Paragraph 0052
[8] Advanced Synthesis and Catalysis, 2018, vol. 360, # 18, p. 3544 - 3552
[9] Journal of the American Chemical Society, 2015, vol. 137, # 28, p. 8888 - 8891
[10] ChemCatChem, 2017, vol. 9, # 4, p. 559 - 563
[11] Journal of Medicinal Chemistry, 1967, vol. 10, p. 833 - 840
[12] Journal of medicinal chemistry, 1973, vol. 16, # 2, p. 101 - 106
[13] Journal of Medicinal Chemistry, 1986, vol. 29, # 7, p. 1302 - 1305
[14] Chemistry - A European Journal, 2008, vol. 14, # 31, p. 9491 - 9494
[15] Chemistry - A European Journal, 2013, vol. 19, # 14, p. 4437 - 4440
[16] Catalysis Science and Technology, 2014, vol. 4, # 3, p. 629 - 632
[17] European Journal of Organic Chemistry, 2015, vol. 2015, # 27, p. 5944 - 5948
[18] Catalysis Science and Technology, 2016, vol. 6, # 13, p. 4768 - 4772
[19] ChemCatChem, 2016, vol. 8, # 7, p. 1329 - 1334
[20] ChemSusChem, 2017, vol. 10, # 5, p. 842 - 846
[21] Journal of the American Chemical Society, 2017, vol. 139, # 38, p. 13554 - 13561
[22] Catalysis Science and Technology, 2018, vol. 8, # 2, p. 499 - 507
  • 9
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  • [ 1005788-49-7 ]
  • [ 3300-51-4 ]
Reference: [1] Journal of Organic Chemistry, 2017, vol. 82, # 20, p. 10939 - 10944
  • 10
  • [ 455-18-5 ]
  • [ 38980-96-0 ]
YieldReaction ConditionsOperation in experiment
72% With ammonium chloride; sodium methylate In methanol; diethyl ether 4-(Trifluoromethyl)benzamidine Hydrochloride
A solution of 4-(trifluoromethyl)benzonitrile (Avocado 14514, 15 g) in anhydrous methanol (90 ml) was treated with sodium methoxide (0.50 g) and the resulting solution stirred for 4 d at ambient temperature.
After this time, ammonium chloride (4.7 g) was added and the mixture stirred for a further day.
The mixture was subsequently evaporated and the residual white solid triturated in diethyl ether, filtered and dried to afford of 4-(trifluoromethyl)benzamidine hydrochloride as a white solid (14.2 g, 72percent).
Mass spectrum 188 [M]+.
Reference: [1] Patent: US2003/69276, 2003, A1,
[2] Journal of the American Chemical Society, 1985, vol. 107, # 9, p. 2743 - 2748
[3] Journal of Medicinal Chemistry, 1990, vol. 33, # 4, p. 1230 - 1241
[4] Patent: US6121202, 2000, A,
[5] Patent: US2012/165343, 2012, A1, . Location in patent: Page/Page column 55
[6] Tetrahedron Letters, 2018, vol. 59, # 4, p. 361 - 364
  • 11
  • [ 455-18-5 ]
  • [ 320-94-5 ]
  • [ 116965-16-3 ]
Reference: [1] Patent: CN108558672, 2018, A, . Location in patent: Paragraph 0037; 0039; 0041; 0043; 0045; 0047; 0049-0055
  • 12
  • [ 455-18-5 ]
  • [ 105-36-2 ]
  • [ 106263-53-0 ]
Reference: [1] Green Chemistry, 2017, vol. 19, # 6, p. 1420 - 1424
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  • [ 72505-21-6 ]
YieldReaction ConditionsOperation in experiment
95% With sodium hydrogensulfide In ethanol at 60℃; for 3 h; 500 mg (2.92 mmol) of 4-trifluorobenzonitrile was reacted with 702 mg (8.7 mmol) of sodium hydrosulfide at 60°C for 3 hours, and ethanol as a solvent was distilled off. Ethylacetate was added and the resulting solution was washed with water. An organic layer was dried over anhydrous magnesium sulfate and solvent was distilled off, then the residue was purified by column chromatography to give 517 mg (yield: 95percent) of the title compound. Without further purification, the next procedure was conducted. Mass (EI) 152 (M++1)
73% With hydrogenchloride; thioacetamide In DMF (N,N-dimethyl-formamide) at 20 - 95℃; for 42 h; [4-TRIFLUOROMETHYL-THIOBENZAMIDE] A solution of [A,] a, a-trifluoro-p-tolunitrile (603.5 g, 3.53 mol) in dry DMF (2 L) under N2 [WAS HEATED AT 70XB0;C AND THIOACETAMIDE (505 G, 1.9 EQ. ) ADDED. THE REACTION MIXTURE] was treated with HCI gas for 15 minutes and was stirred at [95XB0;C] for 6 hours. This treatment was repeated 3 times and the mixture stirred at rt for 24 hours. After cooling to [0XB0;C,] water was added and the residue was extracted with diethyl ether (4 L). The organic layer was washed with water (3 L), dried over [NA2SO4] and evaporated. The brownish powder was washed with pentane (3 L) to give the title compound (530.3g, 2.59 mol) as a brown solid in 73percent yield ; GC/MS: [M+] [C8H6F3NS] 205
70% With sodiumsulfide nonahydrate In N,N-dimethyl-formamide at 130℃; for 2.5 h; General procedure: Benzonitrile 1a (1 mmol), Na2S*9H2O (1.2 mmol) and DMF (1 mL) were added into a 10 mL bottle. The reactor was placed in a heating magnetic stirrer at 130 °C. After 2.5 h, by adding about 3 mL H2O after the reaction to disperse the solid product, the reaction mixture was extracted with EtOAc (3 x 3 mL), and the mixture was purified by column chromatography.
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 8, p. 3213 - 3222
[2] Patent: WO2005/40127, 2005, A1, . Location in patent: Page/Page column 100-101
[3] Journal of Fluorine Chemistry, 2006, vol. 127, # 1, p. 63 - 67
[4] Patent: WO2004/6922, 2004, A1, . Location in patent: Page/Page column 27; 28
[5] RSC Advances, 2018, vol. 8, # 1, p. 170 - 175
[6] Heterocycles, 2018, vol. 96, # 3, p. 509 - 517
[7] Collection of Czechoslovak Chemical Communications, 1988, vol. 53, # 11B, p. 2957 - 2961
[8] Patent: US6011048, 2000, A,
[9] Patent: US4788207, 1988, A,
[10] Patent: US4889867, 1989, A,
[11] European Journal of Inorganic Chemistry, 2015, vol. 2015, # 29, p. 4935 - 4945
[12] Patent: WO2004/785, 2003, A2, . Location in patent: Page 20
  • 14
  • [ 455-18-5 ]
  • [ 62-55-5 ]
  • [ 72505-21-6 ]
YieldReaction ConditionsOperation in experiment
73% With hydrogenchloride In DMF (N,N-dimethyl-formamide) at 20 - 95℃; for 30 h; A solution of α,α,α-trifluoro-p-tolunitrile (603.5 g, 3.53 mol) in dry DMF (2 l) under N2 [was heated at 70C and the thioacetamide (505 g, 1.9 eq) was added. The reaction mixture was treated with HCl gas for 15 minutes and stirred at 95C] for 6 hours. This treatment was repeated 3 times and the mixture stirred at rt for 24 hours. After cooling at 0C, water was added and the residue extracted with diethyl ether (4 l). The organic layer was washed with water (3 l), dried over Na2SO4 and the solvent evaporated. The brownish powder was washed with pentane (3 l) to give the title compound (530.3g, 2.59 mol) as a brown solid in a 73percent yield; GC/MS: M+ C8H6F3NS 205
Reference: [1] Patent: WO2004/6924, 2004, A1, . Location in patent: Page/Page column 26
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  • [ 106-93-4 ]
  • [ 61718-80-7 ]
YieldReaction ConditionsOperation in experiment
71.84% With magnesium In tetrahydrofuran (4-Methoxybutyl)(4-trifluoromethylphenyl)methanone (II)
A dry three neck glass assembly, under dry nitrogen atmosphere, is charged with 150 g (6.17 moles) of magnesium and 2 L of anhydrous tetrahydrofuiran (THF).
A small amount of iodine crystals or 1,2-dibromoethane is added to facilitate the initiation of Grignard reaction.
The contents of the flask are heated to 75° C. and 975 g (5.84 moles) of 1-bromo-4-methoxybutane is added slowly at such a rate that the reaction maintains a spontaneous gentle reflux until the end of its addition.
The Grignard reagent thus formed is cooled to 10 to 20° C. and a solution of 500 g (2.92 moles) of 4-trifluoromethylbenzonitrile in 2 L of tetrahydrofuran is introduced during a period of 1 hour to 2 hours while maintaining the reaction temperature at 16+-2° C. by external cooling, if necessary.
Thereafter the temperature is raised gradually to 60 to 70° C. over a period of 1 hour and further continued at that temperature until the reaction has gone to completion.
The reaction mass is cooled, then quenched into ice cold hydrochloric acid and the THF layer is separated and concentrated.
The aqueous layer is further extracted with dichloromethane which is added to the concentrate of the THF layer.
The resulting dichloromethane solution washed with brine, dried over anhydrous sodium sulfate, and the solvent evaporated under reduced pressure to obtain a crude product, which is further purified by high vacuum distillation.
The compound (4-methoxybutyl)(4-trifluoromethylphenyl)methanone (II) is obtained in 71.84percent yield (546 g).
Analytical data: m.p 40-42° C.(purified by distillation).
1H NMR: (CDCl3, 200 MHz); (δ) 1.66-1.87 (m, -(CH2)2-,4H); 3.04 (t, J=7.26 Hz, -(CH2)-, 2H); 3.33 (s, -OCH3, 3H); 3.43 (t, J=7.26 Hz, -(CH2)-, 2H); 7.72 (d, J=8.30 Hz, 2H); 8.06 (d, J=8.30 Hz, 2H).
Reference: [1] Patent: US6380436, 2002, B1,
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  • [ 455-18-5 ]
  • [ 634590-61-7 ]
  • [ 61718-80-7 ]
Reference: [1] Patent: WO2006/2691, 2006, A1, . Location in patent: Page/Page column 11-12
[2] Patent: WO2006/2691, 2006, A1, . Location in patent: Page/Page column 12
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  • [ 61718-80-7 ]
Reference: [1] Patent: CN108191630, 2018, A,
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