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Chemical Structure| 89598-96-9
Chemical Structure| 89598-96-9
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Product Details of [ 89598-96-9 ]

CAS No. :89598-96-9 MDL No. :MFCD00239386
Formula : C6H6BBrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :AFSSVCNPDKKSRR-UHFFFAOYSA-N
M.W : 200.83 Pubchem ID :2734318
Synonyms :

Calculated chemistry of [ 89598-96-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.97
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 0.13
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : -0.05
Consensus Log Po/w : 0.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.762 mg/ml ; 0.0038 mol/l
Class : Soluble
Log S (Ali) : -1.98
Solubility : 2.11 mg/ml ; 0.0105 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.15
Solubility : 1.44 mg/ml ; 0.00716 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 89598-96-9 ]

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 [ 89598-96-9 ]

* 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 [ 89598-96-9 ]
  • Downstream synthetic route of [ 89598-96-9 ]

[ 89598-96-9 ] Synthesis Path-Upstream   1~21

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  • [ 4964-71-0 ]
Reference: [1] Chinese Chemical Letters, 2014, vol. 25, # 5, p. 779 - 782
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  • [ 2398-37-0 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 12, p. 6456 - 6466
  • 3
  • [ 89598-96-9 ]
  • [ 591-18-4 ]
Reference: [1] Synlett, 1998, # 2, p. 141 - 142
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  • [ 89598-96-9 ]
  • [ 144930-50-7 ]
  • [ 6876-00-2 ]
YieldReaction ConditionsOperation in experiment
86% With Eosin Y; sodium t-butanolate In N,N-dimethyl-formamide at 20℃; for 2 h; Irradiation; Green chemistry General procedure: A solution of the appropriate arylboronic acid (1.0 mmol), the diphenyliodonium trifluoromethanesulfonate (1.2 mmol), eosin Y (34.5 mg, 0.02 mmol) and t-BuONa (1.1 mmol, 25 mg) in DMF (2.0 mL) in a borosilicate flask was subjected to constant irradiation with an LED 18-watt visible light, and the reaction was stirred at room temperature for 1–2 h. After completion of the reaction (TLC), the reaction mixture was poured into H2O (50 mL) and stirred for another 2 h. The aqueous phase was extracted with CH2Cl2(2 × 20 mL). The combined organic phases were dried (Na2SO4) and concentrated in vacuo. The residues was purified by silica gel column chromatography [ethyl acetate – petroleum ether (60–90 °C) = 1:10–1:4] to afford the pure product. 1-Bromo-3-phenoxybenzene (3d): light yellow oil; 1H NMR (CDCl3, 400 MHz) δ 7.39–7.35 (m, 2H), 7.22–7.14 (m, 4H), 7.04–7.01 (m, 2H), 6.96–6.92 (m, 1H); 13C NMR (CDCl3, 125 MHz) δ 158.4, 156.3, 130.8, 129.9, 126.1, 124.0, 122.8, 121.7, 119.4, 117.2.
Reference: [1] Journal of Chemical Research, 2016, vol. 40, # 5, p. 261 - 264
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  • [ 1714-29-0 ]
Reference: [1] Patent: CN108059583, 2018, A,
  • 6
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  • [ 103-71-9 ]
  • [ 63710-33-8 ]
Reference: [1] Chemical Communications, 2007, # 34, p. 3577 - 3579
  • 7
  • [ 624-92-0 ]
  • [ 89598-96-9 ]
  • [ 33733-73-2 ]
YieldReaction ConditionsOperation in experiment
60% With di-tert-butyl peroxide In acetonitrile at 120℃; for 12 h; Sealed tube General procedure: Arylboronic acid (1.0 mmol), dimethyldisulfide (2.0 mmol), DTBP (3.0 mmol) andCH3CN (2.0 mL) were taken in a sealed tube. The reaction mixture was stirred at120 °C for 12 hours in air. After cooling to room temperature, the product was dilutedwith H2O (5 mL) and extracted with EtOAc (4×10 mL). The extracts were combinedand washed by brine (3×10 mL), dried over MgSO4, filtered, and evaporated, andpurified by chromatography on silica gel to obtain the desired products with ethylacetate/hexane (v/v=1:301:100). The products were characterized by their spectraland analytical data and compared with those of the known compounds (Seesupporting information).
Reference: [1] Synlett, 2016, vol. 27, # 15, p. 2269 - 2273
  • 8
  • [ 89598-96-9 ]
  • [ 2655-84-7 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 12, p. 6456 - 6466
  • 9
  • [ 89598-96-9 ]
  • [ 6011-14-9 ]
  • [ 31938-07-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 39, p. 10510 - 10514[2] Angew. Chem., 2014, vol. 126, # 39, p. 10678 - 10682,5
  • 10
  • [ 89598-96-9 ]
  • [ 623-33-6 ]
  • [ 14062-30-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 39, p. 10510 - 10514[2] Angew. Chem., 2014, vol. 126, # 39, p. 10678 - 10682,5
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  • [ 2905-24-0 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 29, p. 10638 - 10641
  • 12
  • [ 121-43-7 ]
  • [ 591-18-4 ]
  • [ 89598-96-9 ]
YieldReaction ConditionsOperation in experiment
67.6%
Stage #1: With n-butyllithium In tetrahydrofuran at -78℃; for 1.5 h; Inert atmosphere
Stage #2: at -78 - 20℃;
500ml round bottom flask was placed 1-bromo-3-iodo-benzene (25.0g, 88mmol) was dissolved into 200ml of tetrahydrofuran. The reaction solution was cooled road -78 under a nitrogen atmosphere. A n-butyllithium (60.75ml, 97mmol) to the cooled solution was slowly added dropwise thereto for 30 minutes, the mixture was stirred for 1 hour at the same temperature. Trimethyl borate (11g, 106mmol) were added dropwise at the same temperature the mixture was stirred at room temperature overnight. It was acidified by dropwise addition of 2 normal hydrochloric acid to the reaction solution, which was stirred for 1 hour. Extraction with ethyl acetate was separated organic layer was concentrated under reduced pressure, crystallization was put in a cold n-hexane. Intermediate 11-a> was obtained. (12g, 67.6percent).
67.6%
Stage #1: With n-butyllithium In tetrahydrofuran at -78℃; for 1.5 h; Inert atmosphere
Stage #2: at -78 - 20℃; Inert atmosphere
Insert the 1-bromo-3-iodo-benzene (25.0g, 88mmol) in 500ml round bottom flask was put in a 200ml tetrahydrofuranDissolved.The reaction solution was cooled road -78 under a nitrogen atmosphere.It was slowly added dropwise for 30 minutes n-butyllithium (60.75ml, 97mmol) to the cooled solution,It was stirred for 1 hour at the same temperature.Trimethyl borate (11g, 106mmol) were added dropwise at the same temperature the mixture was stirred at room temperature overnight. It was acidified by dropwise addition of 2 normal hydrochloric acid to the reaction solution, which was stirred for 1 hour. Ethyl acetate was extracted with Tay organic layer was separated and concentrated under reduced pressure, crystallized into the cold n-hexane it was obtained (12g, 67.6percent).
Reference: [1] Patent: KR2015/130206, 2015, A, . Location in patent: Paragraph 0862-0867
[2] Patent: KR2016/13678, 2016, A, . Location in patent: Paragraph 0324-0330
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  • [ 150-46-9 ]
  • [ 108-36-1 ]
  • [ 89598-96-9 ]
YieldReaction ConditionsOperation in experiment
85%
Stage #1: With n-butyllithium In diethyl ether; acetone at -75 - 20℃; for 0.666667 h; Inert atmosphere
Stage #2: at -75℃; for 12 h;
1,3-dibromobenzene 25g(106 mnol) was added to purified ether (150 ml) and sufficiently stirred.The reaction is carried out at -75 ° C or below using a bath of liquid nitrogen / acetone. When the temperature of the reactor dropped to -75 or less, 50.8 ml (127 mmol) of 2.5M n-BuLi was added slowly, and the temperature was raised to room temperature. After 40 minutes of reaction, The temperature of the reaction was dropped below -75 , and then 46.4 g(318 mmol) was added and reacted for 12 hours to obtain a product. Add 300 ml of 2M HCl to distilled water and ice-filled beaker, stir the product several times, stirring well until all the ice is dissolved. The product is extracted with EA and water. In this case, use distilled water and wash thoroughly until it becomes neutral. The product is recrystallized using n-hexane to obtain the final purified product. 85percent yield.
Reference: [1] Patent: KR101610226, 2016, B1, . Location in patent: Paragraph 0026-0027
  • 14
  • [ 121-43-7 ]
  • [ 108-36-1 ]
  • [ 89598-96-9 ]
YieldReaction ConditionsOperation in experiment
71.9%
Stage #1: With n-butyllithium In tetrahydrofuran at -78℃; for 0.5 h; Inert atmosphere
Stage #2: at 20℃; for 3 h;
(105.9 mmol) of 1,3-dibromobenzene in 500 ml of nitrogen at -78 ° C under N2 atmosphereTHF for 10 minutes,then,To this was slowly added dropwise 44 ml of 2.5 M n-BuLi through a dropping funnel,The resulting solution was stirred for 30 minutes.After that,10.4 g (110 mmol) of trimethyl borate was slowly added dropwise thereto through a dropping funnel,then,The resulting solution was stirred at room temperature for 3 hours;Then, 300 ml of 1M hydrochloric acid solution was added thereto, and the extraction process was performed once. Then by usingThe organic layer separated from it was subjected to three extraction procedures with water and diethyl ether. And dried by using magnesium sulfateTo the organic layer, the residue obtained by evaporation of the solvent was isolated by silica gel column chromatography, To obtain 15.3 g (76.2 mmol, yield 71.9percent) of intermediate A-1.
Reference: [1] Patent: CN105541778, 2016, A, . Location in patent: Paragraph 0376; 0377; 0378; 0379
  • 15
  • [ 7647-01-0 ]
  • [ 121-43-7 ]
  • [ 108-36-1 ]
  • [ 89598-96-9 ]
YieldReaction ConditionsOperation in experiment
65%
Stage #1: With n-butyllithium In tetrahydrofuran at -78 - 20℃;
The experimental apparatus was thoroughly dried, and 35.4 g of 1,3-dibromobenzene was added to a 2L three-necked flask.Add 700ml of dried tetrahydrofuran,After dissolution, the temperature was lowered to -78C, and 66 ml of 2.5M n-BuLi was added dropwise.After stirring for one hour at the temperature,20.0 g of trimethyl borate was added dropwise at this temperature.After the addition was completed, the mixture was stirred at room temperature overnight.After the reaction is over,Add 4N hydrochloric acid solution,Extract with dichloromethane,The organic phase is washed to neutral with saturated saline solution.Dry, spin off the solvent,The crude product is boiled with ethyl acetate and filtered. The cake is the boric acid product.25g of intermediate G,The yield is 65percent.
Reference: [1] Patent: CN107663214, 2018, A, . Location in patent: Paragraph 0083-0087
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  • [ 5419-55-6 ]
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Reference: [1] Organic Process Research and Development, 2018, vol. 22, # 6, p. 741 - 746
  • 17
  • [ 76-09-5 ]
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  • [ 594823-67-3 ]
YieldReaction ConditionsOperation in experiment
77% at 20℃; for 2 h; The title compound (77percent, oil) was prepared from 3-bromophenylboronic acid and pinacol. 1H NMR (300 MHz, CDCl3): δ 1.35 (s, 12H), 7.23 (t, 1H), 7.58 (dd, 1H), 7.70 (d, 1H), 7.93 (bs, 1H).
56.8% at 20℃; for 6 h; Inert atmosphere Example 14:2-(3-Bromophenyl)-4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolaneTo a stirred suspension of (3-bromophenyl) boronic acid (3.0 g, 14.94 mmol) and acetonitrile (10 mL) was added pinacol (1.765 g, 14.94 mmol) and the reaction mixture was purged using argon gas. The resulting mixture was thenstirred for 6 hours at RT. After completion of the reaction, the acetonitrile was evaporated to yield the title compound.Yield: 2.4 g (56.8 percent).1HNMR (DMSO, 300 MHz): 6 7.66 (m, 4H), 1.3 (5, 12H).
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 17, p. 6618 - 6620
[2] Chemical Communications, 2015, vol. 51, # 14, p. 2878 - 2881
[3] Patent: WO2003/105860, 2003, A1, . Location in patent: Page 33
[4] Patent: WO2015/110999, 2015, A1, . Location in patent: Page/Page column 63
[5] Organic Letters, 2010, vol. 12, # 23, p. 5474 - 5477
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  • [ 667940-23-0 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 42, p. 15710 - 15713
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  • [ 937013-66-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 3, p. 1049 - 1054
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  • [ 864377-31-1 ]
YieldReaction ConditionsOperation in experiment
95% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran; water at 80℃; for 12 h; Inert atmosphere Under a nitrogen atmosphere, 50g (187mmol) the compound 2-chloro-4,6-diphenyl-1,3,5-triazine was dissolved in 1L of tetrahydrofuran (tetrahydrofuran, THF) added thereto 45g (224.12mmol) (3-bromophenyl) borate, and 2.1g (1.87 mmol) of tetrakis (triphenylphosphine) palladium, and the mixture was stirred. Subsequently, thereto added 64g (467mmol) of potassium carbonate saturated aqueous solution, and the resulting mixture was heated at reflux for 80 12 hours. When the reaction is complete, add water to the reaction solution, and the mixture was extracted with dichloromethane (dichloromethane, DCM), followed by removal of water with anhydrous MgSO4 filtered and concentrated under reduced pressure. Subsequently, the obtained residue was separated and purified via flash column chromatography to give 69g (95percent) compound II-1.
95% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran; water at 80℃; for 12 h; Inert atmosphere SYNTHESIS EXAMPLE 1 Synthesis of Intermediate I-1 (0197) (0198) The compound, 2-chloro-4,6-diphenyl-1,3,5-triazine (50 g, 187 mmol) was dissolved in 1 L of THF (tetrahydrofuran) in a nitrogen environment, (3-bromophenyl)boronic acid (45 g, 224.12 mmol) and tetrakis(triphenylphosphine)palladium (2.1 g, 1.87 mmol) were added thereto, and the mixture was stirred. Potassium carbonate saturated in water (64 g, 467 mmol) was added thereto, and the resulting mixture was heated and refluxed at 80° C. for 12 hours. When the reaction was complete, water was added to the reaction solution. dichloromethane (DCM) was used for an extraction, and an extract therefrom was filtered after removing moisture with anhydrous MgSO4 and then, concentrated under a reduced pressure. This obtained residue was separated and purified through flash column chromatography to obtain the intermediate I-1 (69 g and 95percent). (0199) HRMS (70 eV, EI+): m/z calcd for C21H14BrN3:387.0371, found: 387. (0200) Elemental Analysis: C, 65percent; H, 4percent
95% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran; water at 80℃; for 12 h; Inert atmosphere In a nitrogen environment, 2-chloro-4,6-diphenyl-1,3,5-triazine (50 g, 187 mmol) was dissolved in 1 L of tetrahydrofuran (THF)To this was added (3-bromophenyl) boronic acid (45 g, 224.12 mmol)And tetrakis (triphenylphosphine) palladium(2.1 g, 1.87 mmol) were added and stirred. Saturated water-saturated potassium carbonate (64 g, 467 mmol)And the mixture was refluxed by heating at 80 ° C for 12 hours. After completion of the reaction, water was added to the reaction mixture, and the mixture was extracted with dichloromethane (DCM). Then, water was removed with anhydrous MgSO 4,Filtered and concentrated under reduced pressure.The thus-obtained residue was purified by flash column chromatography(Flash column chromatography) to obtain intermediate II-1(69 g, 95percent).
95% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran; water at 80℃; for 12 h; Inert atmosphere Synthesis Example 1: Synthesis of Intermediate I-1 (0132) (0133) The compound, 2-chloro-4,6-diphenyl-1,3,5-triazine (50 g, 187 mmol, TCI Inc.) was dissolved in THF (1 L) under a nitrogen environment, (3-bromophenyl)boronic acid (45 g, 224.12 mmol, TCI Inc.) and tetrakis(triphenylphosphine)palladium (2.1 g, 1.87 mmol) were added thereto, and the mixture was stirred. Potassium carbonate saturated in water (64 g, 467 mmol) was added thereto, and the obtained mixture was heated and refluxed at 80° C. for 12 hours. When the reaction was complete, water was added to the reaction solution, and the mixture was extracted with dichloromethane (DCM), filtered after removing moisture with anhydrous MgSO4, and concentrated under a reduced pressure. The obtained residue was separated and purified through column chromatography to obtain Intermediate I-1 (69 g and 95percent). (0134) FIRMS (70 eV, EI+): m/z calcd for C21H14BrN3: 387.0371. found: 387. (0135) Elemental Analysis: C, 65percent; H, 4percent
95% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran; water at 80℃; for 12 h; Inert atmosphere Synthesis Example 1: Synthesis of Intermediate I-1 A compound, 2-chloro-4,6-diphenyl-1,3,5-triazine (50 g, 187 mmol, TCI) was dissolved in THF (1 L) under a nitrogen environment, (3-bromophenyl)boronic acid (45 g, 224.12 mmol) and tetrakis(triphenylphosphine)palladium (2.1 g, 1.87 mmol) were added thereto, and the mixture was stirred. Potassium carbonate saturated in water (64 g, 467 mmol) was added thereto, and the obtained mixture was heated and refluxed at 80° C. for 12 hours. When the reaction was complete, water was added to the reaction solution, and the mixture was extracted with dichloromethane (DCM) and then, filtered after removing moisture with anhydrous MgSO4 and concentrated under a reduced pressure. The obtained residue was separated and purified through column chromatography to obtain Compound I-1 (69 g, 95percent). HRMS (70 eV, EI+): m/z calcd for C21H14BrN3: 387.0371. found: 387. Elemental Analysis: C, 65percent; H, 4percent
75.3% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In ethanol; water; toluene at 90℃; for 12 h; Inert atmosphere The compound 2-chloro-4,6-diphenyl-1,3,5-triazine (5.35 g, 20 mmol) and 3-bromo-phenylboronic acid (4.01 g, 20 mmol) were dissolved in toluene (100 ml).Add ethanol (20 ml) and aqueous potassium carbonate (2M, 20 ml).In the N2 atmosphere,Tetrakis(triphenylphosphine)palladium (345 mg, 0.3 mmol) was added and the reaction was stirred at 90 ° C for 12 hours;After the reaction is completed, distilled water is added to the reaction mixture to separate the toluene layer.Extract the water layer with dichloromethane,The extracted organic layer was dried over anhydrous magnesium sulfate and filtered.The dichloromethane was distilled off under reduced pressure, and the obtained crude product was separated by column chromatography.The eluent is petroleum ether, which gives a white solid (compound 1).The yield was 75.3percent (5.84 g).
66% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran; water at 80℃; for 53 h; Inert atmosphere The compound 2-chloro-4,6-diphenyl-1,3,5-triazine (72 g, 268 mmol) was dissolved in 1 L of THF in a nitrogen atmosphere,3-bromophenyl boronic acid (45 g, 224.12 mmol) and tetrakis (triphenylphosphine) palladium (2.63 g,2.82 mmol) were added and stirred. Saturated water-saturated potassuim carbonate (51.6 g, 373.54 mmol) was added and heated at 80 ° C for 53& Lt; / RTI & gt; for a period of time. After completion of the reaction, water was added to the reaction mixture, and the mixture was extracted with dichloromethane (DCM)The water was removed with MgSO4, filtered and concentrated under reduced pressure. The residue thus obtained was purified by flash column chromatographySeparation and purification were conducted to obtain the above compound I-5 (57 g, 66percent).

Reference: [1] Patent: CN105566200, 2016, A, . Location in patent: Paragraph 0326; 0327; 0328; 0329
[2] Patent: US2017/84845, 2017, A1, . Location in patent: Paragraph 0197-0200
[3] Patent: KR2017/11338, 2017, A, . Location in patent: Paragraph 0390; 0392-0395
[4] Patent: US2017/222158, 2017, A1, . Location in patent: Paragraph 0132; 0133; 0134; 0135
[5] Patent: US2017/331067, 2017, A1, . Location in patent: Paragraph 0184-0187
[6] Patent: CN108409730, 2018, A, . Location in patent: Paragraph 0054; 0058; 0059; 0060
[7] Patent: KR2015/59395, 2015, A, . Location in patent: Paragraph 0168; 0169; 0170; 0171
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Reference: [1] Patent: KR2015/12906, 2015, A, . Location in patent: Paragraph 0261; 0269
[2] Patent: KR2015/41508, 2015, A, . Location in patent: Paragraph 0206; 0230
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