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Chemical Structure| 54608-52-5
Chemical Structure| 54608-52-5
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Product Details of [ 54608-52-5 ]

CAS No. :54608-52-5 MDL No. :MFCD04114555
Formula : C4H6N4 Boiling Point : -
Linear Structure Formula :- InChI Key :IVRLZJDPKUSDCF-UHFFFAOYSA-N
M.W : 110.12 Pubchem ID :1487823
Synonyms :

Calculated chemistry of [ 54608-52-5 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 29.24
TPSA : 63.83 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.09
Log Po/w (XLOGP3) : -0.19
Log Po/w (WLOGP) : -0.43
Log Po/w (MLOGP) : -1.17
Log Po/w (SILICOS-IT) : -0.44
Consensus Log Po/w : -0.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.89
Solubility : 14.1 mg/ml ; 0.128 mol/l
Class : Very soluble
Log S (Ali) : -0.69
Solubility : 22.3 mg/ml ; 0.202 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.28
Solubility : 5.75 mg/ml ; 0.0522 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.33

Safety of [ 54608-52-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362+P364-P403+P233-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 54608-52-5 ]

* 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 [ 54608-52-5 ]
  • Downstream synthetic route of [ 54608-52-5 ]

[ 54608-52-5 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 14508-49-7 ]
  • [ 54608-52-5 ]
YieldReaction ConditionsOperation in experiment
75% With hydrazine hydrate In water at 63 - 65℃; Step 1: 2-hydrazinylpyrazine [0204] 2-Chloropyrazine (2.0 g, 17.5 mmol) was added dropwise to a 35percent aqueous solution of hydrazine hydrate (25.8 g, 97.8 mmol) at 63-65 °C, the addition rate was carefully monitored to ensure that the reaction temperature did not exceed 65 °C. Following the addition, the mixture was heated to 65 °C. After stirring overnight, the reaction was cooled to room temperature. The solvent was evaporated to afford the title compound as a yellow powder (1.5 g, 75percent). MS (ESI) calcd for C4H6N4: 110.1; found: 111.4 [M+H]. *H NMR (400 MHz, CD3OD) δ 8.10 (d, J = 1.6 Hz, 1H), 8.00 (dd, J = 3.2, 1.6 Hz, 1H), 7.73(d, J = 3.2 Hz, 1H).
67% at 100℃; for 2 h; General procedure: (0.1mole) of 2-halo nitrogen heterocycle and (0.5 mole) of hydrazine hydrate were mixed together in a 250mL round bottom flask equipped with reflux condenser and wereheated at 100oC, progress of the reaction was monitored byTLC. After completion of the reaction the reaction mixture was cooled to (-5-0oC) for 14hr and the precipitated solid was filtered and washed with two 5ml portions of ice coldwater and dried to give the compound 1 in good yield.
60% at 20 - 110℃; for 1 h; A mixture of 2-chloropyrazine (4.00 g) andhydrazine hydrate was heated at 1 10 °C for 1 h, and then cooled to room temperature. The mixture was filtered to give the title compound as a solid (2.30 g, 60.00 percent). The compound was characterized by the following spectroscopic data: MS (ESI, pos. ion) m/z: 1 1 1.0 (M+ l).
60% at 110℃; for 1 h; A mixture of 2-chloropyrazine (4.00 g) and hydrazine hydrate was heated at 110° C. for 1 h, and then cooled to room temperature. The mixture was filtered to give the title compound as a solid (2.30 g, 60.00percent). The compound was characterized by the following spectroscopic data: MS (ESI, pos. ion) m/z: 111.0 (M+1).
60.5% at 60℃; for 10 h; 1)Will be 31.3 grams(80 wtpercent, 50 mmol)Hydrazine hydrate was added to 100 ml three-necked flask,Heating up to 60 ,Under magnetic stirring, 11.5 g was slowly added dropwise(100 mmol)2-chloropyrazine,The reaction was carried out at a temperature of 60 ° C for 10 hours,After completion of the reaction, the mixture was cooled to 2 ° C,Precipitation of solids,filter,Dried to afford 6.63 g of a white solid,Yield 60.5percent;
51% With hydrazine In water at 20 - 67℃; for 53 h; Inert atmosphere The reaction was run under nitrogen atmosphere. 2-chloropyrazine (96 mL, 1073 mmol) was added dropwise to 35 wt aqueous hydrazine (544 mL, 6009 mmol) at 65 °C over 1 h. After the addition, stirring was continued at 63-67 °C for 16 h then let stand at room temperature for two days. The mixture was filtered to remove a small amount of precipitate, then extracted with 10percent iPrOH/dichloromethane (5 x 250 mL). The combined organic extracts were dried (MgS04), filtered, then concentrated under reduced pressure. The resulting solid was triturated with isopropyl acetate (600 mL). The solid was collected by filtration, rinsed with isopropyl acetate and dried under vacuum to give 2-hydrazinylpyrazine (60 g, 51 percent) as a pale yellow solid. LCMS m/z = 111.2 [M+H]+. lU NMR (400 MHz, DMSO-i ) δ 4.21 (s, 2H), 7.70 (d, = 2.8 Hz, 1H), 7.89 (s, 1H), 7.93 (dd, = 2.8, 1.5 Hz, 1H), 8.10 (d, = 1.5 Hz, 1H).
47% With hydrazine In ethanol at 20℃; for 17 h; Heating / reflux [Referential Example 33] 2-Hydrazinopyrazine; [Show Image] Hydrazine monohydrate (21.80 g) was added to a solution of 2-chloropyrazine (10.44 g) in ethanol (65 ml) at room temperature, and the mixture was heated under reflux for 17 hours. After cooling with air, the reaction solvent was evaporated under reduced pressure, and benzene was added to the residue, then the insoluble content was' removed by decantation. After evaporation of the benzene solution under reduced pressure, hexane was added to the resulting solid, and the product was collected by filtration to give the title compound (4.67 g, 47percent). 1H-NMR (400 MHz, CDCl3)δ: 7.89 (1H, d, J = 2.7 Hz), 7.99-8.05 (1H, m), 8.20 (1H, d, J = 1.5 Hz). ESI-MSm/z: 111 (M+H)+.
47% With hydrazine In ethanol at 20℃; for 17 h; Heating / reflux [Referential Example 2] 2-Hydrazinopyrazine [Show Image] Hydrazine monohydrate (21.80 g) was added to 2-chloropyrazine (10.44 g) in ethanol (65 mL) at room temperature, and the resultant mixture was refluxed for 17 hours, followed by cooling in air. The reaction solvent was evaporated under reduced pressure, and then benzene was added to the residue. The resultant mixture was subjected to decantation, to thereby remove an insoluble matter. The benzene was evaporated under reduced pressure. Hexane was added to the resultant solid, and the mixture was subjected to filtration, to thereby give the title compound (4.67 g, 47percent). 1H-NMR(400MHz,CDCl3)δ:7.89(1H,d,J=2.7Hz), 7.99-8.05(1H,m), 8.20(1H,d,J=1.5Hz). ESI-MS m/z:111(M+H)+.
46% With hydrazine In ethanol at 80℃; Using Procedure AU-3 (Table 5) with 2-chloropyrazine the title compound 476 was obtained (4.4 g, 46percent) as a yellow solid. MS (m/z): 111.0 (M+H)
34% at 120℃; for 0.75 h; 20.0 g (174.6 mmol) 2-chloropyrazine are added dropwise to 60.0 ml (61.7 g, 1.2 mol) hydrazine hydrate. The mixture is stirred at a bath temperature of 120° C. for 45 min. For working up, the cooled reaction mixture is left to stand at 2° C. for 12 h, the crystals which have precipitated out are filtered off and the residue on the filter is washed twice with petroleum ether. The residue is then recrystallized from toluene.Yield: 6.5 g (34percent of th.)LC-MS (Method 1): Rt=0.49 min; MS (ESIpos): m/z=111 [M+H]+;1H-NMR (400 MHz, DMSO-d6): δ=8.11 (s, 1H), 7.94 (s, 1H), 7.90 (s, 1H), 7.70 (d, 1H), 4.29 (br. s, 2H).
34% at 120℃; for 0.75 h; 20.0 g (174.6 mmol) of chloropyrazine are added dropwise to 61.7 g (1.2 mol) of hydrazine hydrate, and the mixture is stirred at 120° C. for 45 min. The mixture is then allowed to stand at 2° C. for 24 h. The solid is filtered off and washed twice with petroleum ether. The solid is initially air-dried and then dried under high vacuum. The solid is then recrystallized from toluene and again dried under high vacuum.Yield: 6.5 g (34percent of theory)LC-MS (Method 1): Rt=0.41 min; MS (ESIpos): m/z=111 [M+H]+.

Reference: [1] Patent: WO2016/100349, 2016, A2, . Location in patent: Paragraph 0204
[2] Letters in Organic Chemistry, 2013, vol. 10, # 5, p. 348 - 352
[3] Patent: WO2013/71697, 2013, A1, . Location in patent: Paragraph 00198
[4] Patent: US2014/228361, 2014, A1, . Location in patent: Paragraph 0279-0280
[5] Patent: CN106749262, 2017, A, . Location in patent: Paragraph 0035
[6] Patent: WO2012/116276, 2012, A1, . Location in patent: Page/Page column 59
[7] ACS Medicinal Chemistry Letters, 2017, vol. 8, # 12, p. 1309 - 1313
[8] Journal of Medicinal Chemistry, 2005, vol. 48, # 1, p. 141 - 151
[9] Patent: EP1698626, 2006, A1, . Location in patent: Page/Page column 47
[10] Patent: EP1762568, 2007, A1, . Location in patent: Page/Page column 22
[11] Patent: US2017/749, 2017, A1, . Location in patent: Paragraph 0713
[12] Patent: US2010/305085, 2010, A1, . Location in patent: Page/Page column 20
[13] Patent: US2012/264704, 2012, A1, . Location in patent: Page/Page column 17
[14] ChemMedChem, 2018, vol. 13, # 10, p. 988 - 1003
[15] Journal of Medicinal Chemistry, 1988, vol. 31, # 9, p. 1719 - 1728
[16] Patent: US6316464, 2001, B1,
[17] Patent: WO2010/125102, 2010, A1, . Location in patent: Page/Page column 132
[18] Patent: WO2012/116279, 2012, A1, . Location in patent: Page/Page column 96-97
[19] Organic Process Research and Development, 2005, vol. 9, # 5, p. 634 - 639
[20] Patent: US2015/359793, 2015, A1, . Location in patent: Paragraph 0208
  • 2
  • [ 54608-52-5 ]
  • [ 149-73-5 ]
  • [ 274-82-8 ]
Reference: [1] Patent: WO2004/58266, 2004, A1, . Location in patent: Page/Page column 79
  • 3
  • [ 54608-52-5 ]
  • [ 407-25-0 ]
  • [ 486460-20-2 ]
YieldReaction ConditionsOperation in experiment
65.1% at 0 - 80℃; for 12 h; 2) 6.0 g (55 mmol) of 2-hydrazinopyrazine was added250 mL of three-necked flask,Ice water cooled to 0 ° C,Under the magnetic stirring, 28.6 g was slowly added dropwise(136 mmol) of trifluoroacetic anhydride,Then rose to room temperature for 2 hours,Add 35 ml of diluted polyphosphoric acid(Diluted 10 grams of water per 100 grams of polyphosphoric acid)Heated to 80 ° C for 10 hours,After cooling to room temperature,To the residue was added 30 ml of ice water,Slowly drop the sodium hydroxide solution to adjust the pH value of 7-8,Ethyl acetate extraction,Combined organic layer,The organic phase is saturatedSodium chloride aqueous solution,Dried over anhydrous sodium sulfate,Condensed organic layer,To give 6.7 g of a pale yellow solid,Yield 65.1percent.
50%
Stage #1: at 20℃; for 4 h;
Stage #2: at 80℃; for 15 h;
A solution of 2-hydrazinopyrazine (1.10 g) in trifluoroacetic anhydride (10 mL) was stirred at room temperature for 4 h. To the mixture was added PPA (12 mL). The reaction mixture was heated at 80 °C for another 15 h. The reaction mixture was cooled to room temperature and filtered to afford the title compound as a white solid (0.94 g, 50.00 percent). The compound was characterized by the following spectroscopic data: MS (ESI, pos. ion) m/z: 189.0 (M+l); ? NMR (400 MHz, CDC13) ?: 8.64 (s, 3H).
50%
Stage #1: at 20℃; for 4 h;
Stage #2: at 80℃; for 15 h;
A solution of 2-hydrazinopyrazine (1.10 g) in trifluoroacetic anhydride (10 mL) was stirred at room temperature for 4 h. To the mixture was added PPA (12 mL). The reaction mixture was heated at 80° C. for another 15 h. The reaction mixture was cooled to room temperature and filtered to afford the title compound as a white solid (0.94 g, 50.00percent). The compound was characterized by the following spectroscopic data: MS (ESI, pos. ion) m/z: 189.0 (M+1); 1H NMR (400 MHz, CDCl3) δ: 8.64 (s, 3H).
Reference: [1] Patent: CN106749262, 2017, A, . Location in patent: Paragraph 0036
[2] Patent: WO2013/71697, 2013, A1, . Location in patent: Paragraph 00199
[3] Patent: US2014/228361, 2014, A1, . Location in patent: Paragraph 0281-0282
  • 4
  • [ 54608-52-5 ]
  • [ 76-05-1 ]
  • [ 486460-20-2 ]
YieldReaction ConditionsOperation in experiment
861 mg at 140℃; for 18 h; A mixture of 2-hydrazinopyrazine (820 mg, 7.45 mmol), prepared from 2-chloropyrazine and hydrazine using a procedure analogous to that described in the literature (P. J. Nelson and K. T. Potts, J. Org. Chem. 1962, 27, 3243, except that the crude product was extracted into 10percent methanol/dichloromethane and filtered, and the filtrate was concentrated and purified by flash chromatography on silica gel, eluting with 100percent ethyl acetate followed by 10percent methanol in dichloromethane), TFA (2.55 g, 22.4 mmol), and polyphosphoric acid (10 mL) was heated to 140° C. with stirring for 18 h. The solution was added to ice and neutralized by the addition of ammonium hydroxide. The aqueous solution was extracted with ethyl acetate (3×), washed with brine, and dried over anhydrous magnesium sulfate. Concentration followed by flash chromatography (silica gel, 1:1 hexane:ethyl acetate, then 100percent ethyl acetate) afforded the title compound as a solid (861 mg). 1H NMR (500 MHz, CDCl3) δ 8.17-8.20 (m, 2H), 9.54 (s, 1H). LC/MS (M+1) 189
Reference: [1] Patent: WO2006/23750, 2006, A2, . Location in patent: Page/Page column 47
[2] Patent: US2015/359793, 2015, A1, . Location in patent: Paragraph 0208
[3] Patent: WO2004/58266, 2004, A1, . Location in patent: Page/Page column 87
  • 5
  • [ 1388842-44-1 ]
  • [ 54608-52-5 ]
  • [ 1393477-72-9 ]
YieldReaction ConditionsOperation in experiment
83% With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In ethyl acetate; acetonitrile at 0 - 25℃; for 3 h; In a 3-L, 3-necked, round-bottomed flask were charged 60.0 gr (Z)-3-(3-(3,5- bis(trifluoromethyl)phenyl)- 1 H- 1,2, 4-triazol- 1 -yl)acrylic acid (SLN- 105, prepared according to examples 27), Ethyl acetate (0.42 lit, 7V) and Acetonitrile (0.3 lit,5V) at 20-25°C. Charged 2-hydrazino pyrazine (19.8 gr, 1.05 eq) then cooled to 0 to 5°C. Charged EDC .HC1 (1-Ethyl-3-(3-dimethylaminopropyl) carbodiimide hydrochloride) (49. lgr 1 .Seq) at 0 to 5°C. The reaction mass was stirred for 3hrs and monitored by HPLC (till SLN-105 NMT 1.0percent). Once the reaction completes, charge water (0.2lit, 2V) and stirred for 15-30 mm at 15-20°C, settled and separated the organic layer. Collected the organic layer and washed with sodium bicarbonate solution (0.Slit, SV). Finally washed the organic layer with water (0.2lit, 2 V) and combined the collected organic layer containing the product. The solvent is distilled off under vacuum at 50 to 60°C for 30 mm. To the obtained solid, added absolute Ethanol (0.6lit, 1OV) and stirred for 30mm at 20-25°C then cooled to 0-5°C and stirred for 1 hr at 0-5°C. Filtered the compound under vacuum at 20-25°C and washed with Ethanol (0.2lit, 2V). The wet cake was dried at 55-60°C under vacuum (600 to 700 mm Hg) for 4 hrs. (Yield 83percent).
16% With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; N-ethyl-N,N-diisopropylamine In dichloromethane; ethyl acetate at -40℃; for 0.5 h; Example 2: Synthesis of (Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-lH-l,2,4-triazol- 1 -yl)-N'-(pyrazin-2-yl)acr lohydrazide (1-3 .A 50-mL, 3-necked, round-bottomed flask was charged with a suspension of (Z)-3-(3- (3,5-bis(trifluoromethyl)phenyl)-lH-l,2,4-triazol-l-yl)acrylic acid (0.200 g) in 1 :1 CH2C12: AcOEt (25 mL). 2-Hydrazinopyrazine (0.062 g) was added at -40 °C followed by T3P (50percent) (0.432g) and DIPEA (0.147 g). The reaction mixture was stirred for 30 min at -40 °C before being concentrated under reduced pressure (35 °C, 20 mmHg). The crude oil was purified by preparative TLC using 5percent MeOH in CH2C12 as mobile phase (under ammonia atmosphere) to afford 40 mg (yield: 16percent) of (Z)-3-(3-(355-bis(trifluoromethyl)phenyl)-lH-l,2,4-triazol-l- yl)-N'-(pyrazin-2-yl)acrylohydrazide. 1H NMR (400 MHz, DMSO-d6) δ ,10.53 (s, 1H), 9.59 (s, 1H), 9.14 (s, 1H), 8.53 (s, 2H), 8.29 (s, 1H), 8.13 (s, 1H), 8.06-8.07 (m, 1H), 7.92-7.93 (d, J=2.8 Hz, 1H), 7.51-7.53 (d, J=10.4 Hz, 1H), 6.07-6.10 (d, J=10.4 Ηζ,ΙΗ); LCMS for CnHi2F6N70 [M+H]+ predicted: 444.31, found: 444.49 (RT 2.70 min, purity: 95.78percent).
7 g With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; N-ethyl-N,N-diisopropylamine In ethyl acetate; acetonitrile at 0℃; for 2.5 h; Example-4: Preparation of Selinexor (0507) (0508) (Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1 H-1 ,2,4-triazol-1 -yl)acrylic acid (10 g) was combined with a mixture of acetonitrile (1 00 mL) and ethyl acetate (50 mL) then added the 2-hydrazinylpyrazine (3.76 g) and stirred for 5 min. Reaction mixture was cooled to 0°C and diisopropyl ethyl amine (16.63 ml) and then Propylphosphonic anhydride (T3P, 33.31 mL) was added at 0°C and stirred the reaction mixture for 2.5 hours at the same temperature. After completion of the reaction, the reaction mixture was quenched with cold water (100 mL) and extracted the product with ethyl acetate (2 x 150 mL). The combined organic layer was dried over sodium sulphate and evaporated the solvent under vacuum at 40°C to obtain the crude product as yellow syrup. The obtained crude product was combined with dichloromethane (1 00 mL) and filtered the solid and washed with dichloromethane (2 x 50 mL). The solid was dried under vacuum at 40°C to obtain the title compound with purity by HPLC of 99.86percent. Yield : 7 g
Reference: [1] Patent: WO2018/129227, 2018, A1, . Location in patent: Paragraph 00196; 00197; 00215; 00216; 00218
[2] Patent: WO2013/19548, 2013, A1, . Location in patent: Page/Page column 56-57
[3] Drugs of the Future, 2014, vol. 39, # 10, p. 685 - 692
[4] Patent: WO2017/118940, 2017, A1, . Location in patent: Page/Page column 61
  • 6
  • [ 54608-52-5 ]
  • [ 1393477-72-9 ]
Reference: [1] Patent: WO2016/25904, 2016, A1, . Location in patent: Paragraph 00326
  • 7
  • [ 54608-52-5 ]
  • [ 1333154-10-1 ]
  • [ 1393477-72-9 ]
Reference: [1] Patent: WO2016/25904, 2016, A1, . Location in patent: Paragraph 00326
  • 8
  • [ 1421923-96-7 ]
  • [ 54608-52-5 ]
  • [ 1421923-86-5 ]
YieldReaction ConditionsOperation in experiment
29% With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; N-ethyl-N,N-diisopropylamine In tetrahydrofuran; ethyl acetate at 20℃; for 0.5 h; Synthesis of (E)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-lH-l,2,4-triazol-l-yl)-N'- (pyrazin-2-yl)acrylohydrazide :To a solution of (E)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-lH-l,2,4-triazol-l- yl)acrylic acid (0.75 g,) in EtOAc (25 mL) and THF (12.5 mL) was added a solution of 2- hydrazinopyrazine (0.23 g) in 12 mL THF at room temperature. T3P (50percent in ethyl acetate, 1.52 mL) and DIPEA (1.46 mL) were added dropwise and simultaneously and the reaction mixture was stirred for 30 min at room temperature before being quenched with ice-cold water and extracted with EtOAc (3 x 25 mL). The combined organic layers were washed with brine, dried over anhydrous Na2S04 and concentrated under reduced pressure (35°C, 20 mmHg), affording 0.698 g of a crude solid. Trituration first with petroleum ether then with Et20 afforded 275 mg (yield: 29percent) (E)-3-(3-(3,5-bis(trifiuoromethyl) phenyl)- 1H- 1,2,4- triazol-l-yl)-N'-(pyrazin-2-yl)acrylohydrazide. 1H NMR (400 MHz, DMSO-d6) δ ,10.3 (s, 1H), 9.15 (s, 2H), 8.59 (s, 2H), 8.30-8.26 (d, J= 14.8 Hz, 1H), 8.13 (s, 1H), 8.06-8.07 (m, 1H), 6.98-6.95 (d, J= 13.4 Hz, 1H); LCMS for Ci7H12F6N70 [M+H]+ 443.31 ; found 444.19 (RT 2.625 min, purity: 99.06percent).
Reference: [1] Patent: WO2013/19548, 2013, A1, . Location in patent: Page/Page column 71-72
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