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[ CAS No. 179688-53-0 ]

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CAS No. :179688-53-0MDL No. :MFCD09833010
Formula : C11H10N2O4 Boiling Point : 390°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :234.21Pubchem ID :135681960
Synonyms :

Computed Properties of [ 179688-53-0 ]

TPSA : - H-Bond Acceptor Count : -
XLogP3 : - H-Bond Donor Count : -
SP3 : - Rotatable Bond Count : -

Safety of [ 179688-53-0 ]

Signal Word:WarningClass:N/A
Precautionary Statements:P261-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H319-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 179688-53-0 ]

  • Upstream synthesis route of [ 179688-53-0 ]
  • Downstream synthetic route of [ 179688-53-0 ]

[ 179688-53-0 ] Synthesis Path-Upstream   1~25

  • 1
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YieldReaction ConditionsOperation in experiment
100% at 180℃; for 4 h; 6,7-Dihydroxyquinazolinone (2) To an excess of stirred molten pyridinium hydrochloride at 180 °C was added portionwise 6-acetoxy-7-methoxy-quinazolone (1) (49.5 g, 211.35 mmol) and the resulting solution was stirred at 180 °C for 4 hours. After cooling to room temperature, water (500 ml) was added and the pH adjusted to 7 with aqueous ammonia. The resulting precipitate was collected by filtration, washed with water (5 x 20 ml), ether (5 x 20 ml) and dried to a constant weight in a vacuum oven at 40 °C to afford 6,7-dihydroxyquinazolinone (2) (38 g, 100percent) as a beige solid: LCMS (retention time = 0.97 min., purity = 98percent), ESI+ m/z 179.18 (M+H)+; 'H- NMR (DMSO-d6) δ (ppm) 6.95 (s, 1H), 7.41 (s, 1H), 7.91 (s, 1H), 9.78 (s, 1H), 10.23 (s, 1H), 11.7 (br s, 1H).
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 14, p. 1600 - 1602
[2] Patent: WO2014/200872, 2014, A1, . Location in patent: Page/Page column 83; 84
  • 2
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  • [ 179688-53-0 ]
YieldReaction ConditionsOperation in experiment
99% at 100℃; for 4 h; 6-hydroxy-7-methoxy-3H-quinazolin-4-one (1.92 g, 10 mmol) was added to acetic anhydride (20 mL)Pyridine (4 mL) was added with stirring,Heated at 100 ° C for 4 hours.After cooling to room temperature, add ice water quenching reaction,The precipitated white solid was the intermediate M-1 (2.32 g, 99percent)
96.6% at 100℃; for 2 h; To the reaction vessel were added 6-hydroxy-7-methoxy-4 (3H) -quinazolinone (4.8 g, 25 mmol), 20 mL of acetic anhydride, pyridinehaeating upto 100 degree celcius for 2 hours. After completion of the reaction, the reaction mixture was cooled to room temperature, the solvent was evaporated to dryness, and water was added to the residue to precipitate a solid. The resulting solid was washed with water, filtered and dried to give 6-ethoxycarbonyl-7-methoxy- Quinazolinone (2.26 g, yield 96.6percent
93% at 100℃; for 4 h; Step 5.
A mixture of product step 4 (30.5 mmol), acetic anhydride (21.5 mL, 229 mmol) and pyridine (4.9 mL, 61 mmol) was heated to 100°C for 4 h.
After cooling to r.t., ice water (200 mL) was added and the mixture was vigorously stirred for 1 h.
The precipitated 7-acetoxy-6-methoxy-3,4-dihydroquinazolin-4-one or 6-acetoxy-7-methoxy-3,4-dihydroquinazolin-4-one, respectively, was filtered off, washed with water and dried (93-96percent).
93% at 100℃; for 4 h; Step 5.
A mixture of product step 4 (30.5 mmol), acetic anhydride (21.5 mL, 229 mmol) and pyridine (4.9 mL, 61 mmol) was heated to 100° C. for 4 h.
After cooling to r.t., ice water (200 mL) was added and the mixture was vigorously stirred for 1 h.
The precipitated 7-acetoxy-6-methoxy-3,4-dihydroquinazolin-4-one or 6-acetoxy-7-methoxy-3,4-dihydroquinazolin-4-one, respectively, was filtered off, washed with water and dried (93-96percent).
82% at 116℃; for 3 h; 6-Acetoxy-7-methoxy-3,4-dihydroquinazolin-4-one was obtained according to W096/33980 in 82percent yield. The crude product was used for the next step without purification.
75% at 120 - 125℃; for 3 h; Into a reaction flask, acetic anhydride (864g, 16.25 m.eq) followed by 6-hydroxy- 7-methoxy-quinazoline-4(3H)-one of formula-XII (lOOg; 1.0 m.eq) were added under stirring and heated the reaction mass to 120-125°C and maintained for about 3h. The progress of the reaction was monitored by TLC. After completion of reaction, cooled the reaction mass to 25-35°C and quenched in ice water (2000g) under stirring. The resulting product mixture was heated to 60-65°C, maintained for lh and cooled the reaction mass to 25-35°C and maintained under stirring for 2h. The resulting product was isolated by filtration and washed with water. The product was further purified by recrystallization from dimethylformamide to afford 6-acetoxy-7-methoxy-quinazoline-4(3H)-one of formula-XV as crystalline solid (90.0g; 75percent by theory).
60% at 100℃; for 4 h; The 6-hydroxy-7-methoxy -3H quinazolin-4-one (4g, 0.021mol), acetic anhydride (30 ml), pyridine (5 ml) and DMAP (10 mg) is added to the 50 ml reaction flask, stirring and heating to 100 °C, reaction 4h, by adding ice water, filtered, ice water washing, to obtain white powdery solid, yield 60percent.
53% at 20 - 100℃; for 3 h; To a suspension of 6-hydroxy-7-methoxyquinazolin-4(3H)-one (0.57 g) and pyridine (4 mL) was added acetic anhydride ( 10 mL) at room temperature. The reaction mixture was stirred at 100 °C for 3 hours, and then poured into ice-water. The resulting mixture was filtered to give the title compound (0.40 g, 53.00 percent). The compound was characterized by the following spectroscopic data: ? NMR (400 MHz, d6-DMSO) ?: 2.30 (s, 3H), 3.92 (s, 3H), 7.28 (s, 1 H), 7.75 (s, 1 H), 8.08 (s, 1 H).
53% at 100℃; for 3 h; To a suspension of 6-hydroxy-7-methoxyquinazolin-4(3H)-one (0.57 g) and pyridine (4 mL) was added acetic anhydride (10 mL) at room temperature. The reaction mixture was stirred at 100° C. for 3 hours, and then poured into ice-water. The resulting mixture was filtered to give the title compound (0.40 g, 53.00percent). The compound was characterized by the following spectroscopic data: 1H NMR (400 MHz, d6-DMSO) δ: 2.30 (s, 3H), 3.92 (s, 3H), 7.28 (s, 1H), 7.75 (s, 1H), 8.08 (s, 1H).
51% at 100℃; for 6 h; Add 6-hydroxy-7-methoxy-3H-quinazolin-4-one (1 g, 5.2 mmol) in a 50 mL round bottom flask, acetic anhydride(20mL) and pyridine (4mL), the system was reacted at 100 ° C for 6h,The TLC detection of the starting material was complete.The reaction system was cooled to room temperature, and the round bottom flask was placed in an ice water bath and stirred.The suspension was then transferred to a 500 mL round bottom flask.In an ice water bath, add 300 mL of ice water and stir for 20 minutes.A large amount of white solid precipitated. Filter by suction, then wash the filter cake twice with water.Drying in an oven, the obtained white solid is (7-methoxy-4-oxo-3,4-dihydroquinazoline)-6-yl-acetate, yield51percent.
50% for 3 h; Heating / reflux A mixture of 6-hydroxy-7-methoxyquinazolin-4(3H)-one (0103) (1O g crude), acetic anhydride (100 ml) and pyridine (8ml) was stirred and heated to reflux for 3 hours. The mixture was cooled to room temperature and poured into a mixture (250ml) of ice and water. The precipitate was isolated and dried to yield the title product 0104 as a grey solid (5.8g, 50percent two step overall yield): LCMS: m/z 235[M+1]+; 1H NMR(CDCl31) δ 2.27 (s, 3H), 3.89 (s, 3H), 7.28 (s, IH), 7.72 (s, IH), 8.08 (d, IH), 12.20 (bs, IH).
40% at 100℃; for 6 h; Inert atmosphere A suspension of compound 3 (3.88 g, 20.2 mmol), pyridine (4 mL) and DMAP (122 mg, 1.0 mmol) in acetic anhydride (30 mL) was heated to 100 °C and stirred under N2 atmosphere for 6 h. The reaction mixture was cooled and poured into ice-water. The resultant precipitate was filtered, washed with water and dried under vacuum to afford 4 (1.88 g, 40percent) as a beige solid, mp 303–305 °C. 1H NMR (DMSO-d6): d 12.2 (s, 1H), 8.09 (s, 1H), 7.75 (s, 1H), 7.28 (s, 1H), 3.91 (s,3H), 2.30 (s, 3H). LC-MS (ESI, m/z): calcd for C11H11N2O4 ([M+H]+) 235.1, found 235.1.

Reference: [1] Patent: CN106632089, 2017, A, . Location in patent: Paragraph 0077; 0078; 0079
[2] Patent: CN106045980, 2016, A, . Location in patent: Paragraph 0018; 0019; 0020
[3] Patent: EP1785420, 2007, A1, . Location in patent: Page/Page column 18
[4] Patent: US2007/149523, 2007, A1, . Location in patent: Page/Page column 13
[5] Patent: WO2005/97134, 2005, A2, . Location in patent: Page/Page column 13; figure 1
[6] Patent: WO2018/189747, 2018, A1, . Location in patent: Page/Page column 17-18
[7] Angewandte Chemie - International Edition, 2013, vol. 52, # 33, p. 8551 - 8556[8] Angew. Chem., 2013, vol. 125, # 33, p. 8713 - 8718,6
[9] Patent: CN103254139, 2016, B, . Location in patent: Paragraph 0098-0100
[10] European Journal of Medicinal Chemistry, 2009, vol. 44, # 7, p. 3046 - 3055
[11] Patent: WO2013/71697, 2013, A1, . Location in patent: Paragraph 00193
[12] Patent: US2014/228361, 2014, A1, . Location in patent: Paragraph 0269-0270
[13] Chinese Journal of Chemistry, 2017, vol. 35, # 11, p. 1693 - 1700
[14] Patent: CN108047209, 2018, A, . Location in patent: Paragraph 0041; 0043; 0044
[15] Patent: WO2008/33747, 2008, A2, . Location in patent: Page/Page column 108
[16] European Journal of Medicinal Chemistry, 2008, vol. 43, # 7, p. 1478 - 1488
[17] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 18, p. 4455 - 4459
[18] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 14, p. 1911 - 1914
[19] Molecules, 2006, vol. 11, # 4, p. 286 - 297
[20] Patent: WO2008/33748, 2008, A2, . Location in patent: Page/Page column 38
[21] Patent: US2009/76022, 2009, A1, . Location in patent: Page/Page column 66
[22] Bioorganic and Medicinal Chemistry, 2009, vol. 17, # 18, p. 6728 - 6737
[23] Bioorganic and Medicinal Chemistry, 2010, vol. 18, # 2, p. 870 - 879
[24] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 14, p. 4745 - 4749
[25] European Journal of Medicinal Chemistry, 2013, vol. 67, p. 293 - 301
[26] Patent: US2014/206664, 2014, A1, . Location in patent: Paragraph 0225
[27] Patent: EP2796451, 2014, A1, . Location in patent: Paragraph 0079
[28] Patent: CN103570738, 2016, B, . Location in patent: Paragraph 0319; 0320; 0323
[29] Patent: US2009/111772, 2009, A1, . Location in patent: Page/Page column 54; 64-65
  • 3
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YieldReaction ConditionsOperation in experiment
46% With pyridine In water; acetic anhydride Step 2
7-Methoxy-4-oxo-3,4-dihydroquinazolin-6-yl acetate:
Pyridine (3.95 g, 50.00 mmol, 2.00 equiv) was added to a solution of 6-hydroxy-7-methoxyquinazolin-4(3H)-one (4.8 g, 24.97 mmol, 1.00 equiv) in acetic anhydride (38 mL).
The resulting solution was stirred at about 100° C. for about 4 hours, and then was poured into ice/water (200 ml).
The resulting precipitate was isolated, washed with water, and dried in vacuo, to give the title product as a gray solid (2.7 g; yield=46percent).
Reference: [1] Patent: US5866572, 1999, A,
[2] Patent: US5770599, 1998, A,
[3] Patent: US5770603, 1998, A,
[4] Patent: US2010/143295, 2010, A1,
[5] Patent: US2008/300248, 2008, A1, . Location in patent: Page/Page column 12
  • 4
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YieldReaction ConditionsOperation in experiment
57%
Stage #1: at 20 - 100℃; for 23.5 h;
Stage #2: With sodium hydroxide In water
Stage #3: at 100℃; for 1 h;
a)
A mixture of 6,7-dimethoxy-3,4-dihydroquinazolin-4-one (20.0 g, 97 mmol) and racemic methionine (21.7 g, 146 mmol) in methanesulphonic acid (150 ml) were heated at 100° C. for 5.5 hours and then allowed to cool to ambient temperature over 18 hours.
The reaction was poured into cold water (750 ml), the pH of the aqueous solution was adjusted to pH 6 (by addition of 2.0N aqueous sodium hydroxide solution) and the solid which formed was collected by suction filtration.
The solid was dried in vacuo and then dissolved in a mixture of pyridine (20 ml) and acetic anhydride (150 ml).
The solution was heated at 100° C. for 1 hour, cooled and poured into cold water (1050 ml).
Collection of the resultant solid by suction filtration, followed by drying in vacuo, yielded 6-acetoxy-7-methoxy-3,4-dihydro-quinazolin-4-one (13.9 g, 57percent yield) as a pale-brown solid:
1H-NMR (DMSO d6): 12.16 (s, 1H), 8.05 (s, 1H), 7.75 (s, 1H), 3.90 (s, 3H), 2.25 (s, 3H):
MS (-ve ESI): 233 (M-H)-,
Reference: [1] Patent: US7081461, 2006, B1, . Location in patent: Page/Page column 49-50
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YieldReaction ConditionsOperation in experiment
87%
Stage #1: at 120℃; for 24 h;
Stage #2: at 100℃; for 22 h;
To a solution of 8 (1.80 g, 8.73 mmol) in 11 mL of methanesulfonic acid, d,l-methionine was added (2.15 g, 14.4 mmol) and the mixture was stirred 24 h at 120 °C. The solution was cooled to room temperature and a solution of NaOH 2 M was added until precipitation. The solid was filtered, dissolved in 6.2 mL of acetic anhydride and pyridine (1.41 mL, 17.5 mmol) was added. The mixture was stirred 22 h at 100 °C. H2O was added (60 mL) and after filtration 9 was obtained as a brown solid (1.79 g) in 87percent yield. Mp: 290 °C (dec.); IR (ATR, ZnSe): ν (cm-1) 2635, 1755, 1682, 1618, 1289, 1217, 918, 833, 674; 1H NMR (400 MHz, DMSO-d6): δ (ppm) 12.21 (br s, 1NH), 8.08 (s, 1H), 7.75 (s, 1H), 7.27 (s, 1H), 3.91 (s, 3H), 2.30 (s, 3H); 13C NMR (126 MHz, DMSO-d6): δ (ppm) 168.7, 159.9, 156.1, 148.9, 145.9, 138.9, 119.1, 115.6, 109.2, 56.5, 20.4; HRMS-ESI calcd for C11H10N2O4 [M+H]+ 235.0713 found 235.0714.
Reference: [1] European Journal of Medicinal Chemistry, 2018, vol. 147, p. 130 - 149
[2] Bioorganic and Medicinal Chemistry Letters, 1997, vol. 7, # 21, p. 2723 - 2728
  • 6
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YieldReaction ConditionsOperation in experiment
65% at 100℃; for 3 h; (1-3) 7-methoxy-4-oxo-3,4-dihydroquinazolin-6-yl acetate; 6.08 g of the compound obtained in (1-2) was dissolved in a mixture of 550 mi of acetic acid and 7 mi of pyridine, and the resulting solution was stirred 100 °C for 3 hours. The reaction solution was cooled to room temperature, and ice was added thereto to induce the crystallization of the product. The solid was filtered under a reduced pressure, washed with water, and air-dried to obtain the title compound (4.87 g, 65percent). 1H-NMR (300MHz, DMSO-d6) δ 12.21 (s, IH), 8.09 (s, IH), 7.76 (s, IH),7.28 (s, IH), 3.91 (s, 3H), 2.30 (s, 3H).
Reference: [1] Patent: WO2008/150118, 2008, A2, . Location in patent: Page/Page column 21
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Reference: [1] Molecules, 2006, vol. 11, # 4, p. 286 - 297
[2] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 14, p. 1911 - 1914
[3] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 14, p. 4745 - 4749
[4] Patent: WO2013/71697, 2013, A1,
[5] Angewandte Chemie - International Edition, 2013, vol. 52, # 33, p. 8551 - 8556[6] Angew. Chem., 2013, vol. 125, # 33, p. 8713 - 8718,6
[7] European Journal of Medicinal Chemistry, 2013, vol. 67, p. 293 - 301
[8] Patent: US2014/206664, 2014, A1,
[9] Patent: US2014/228361, 2014, A1,
[10] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 18, p. 4455 - 4459
[11] Patent: EP2796451, 2014, A1,
[12] Patent: CN103570738, 2016, B,
[13] Patent: CN103254139, 2016, B,
[14] Patent: US2009/111772, 2009, A1,
[15] Chinese Journal of Chemistry, 2017, vol. 35, # 11, p. 1693 - 1700
[16] Patent: WO2018/189747, 2018, A1,
  • 8
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Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 14, p. 4745 - 4749
[2] European Journal of Medicinal Chemistry, 2013, vol. 67, p. 293 - 301
[3] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 18, p. 4455 - 4459
[4] Patent: CN103254139, 2016, B,
[5] Chinese Journal of Chemistry, 2017, vol. 35, # 11, p. 1693 - 1700
  • 9
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Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 14, p. 4745 - 4749
[2] European Journal of Medicinal Chemistry, 2013, vol. 67, p. 293 - 301
[3] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 18, p. 4455 - 4459
[4] Patent: CN103254139, 2016, B,
[5] Chinese Journal of Chemistry, 2017, vol. 35, # 11, p. 1693 - 1700
  • 10
  • [ 26759-46-6 ]
  • [ 179688-53-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1997, vol. 7, # 21, p. 2723 - 2728
[2] Angewandte Chemie - International Edition, 2013, vol. 52, # 33, p. 8551 - 8556[3] Angew. Chem., 2013, vol. 125, # 33, p. 8713 - 8718,6
[4] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 18, p. 4455 - 4459
[5] Patent: US2009/111772, 2009, A1,
  • 11
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Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 14, p. 4745 - 4749
[2] European Journal of Medicinal Chemistry, 2013, vol. 67, p. 293 - 301
[3] Patent: CN103254139, 2016, B,
[4] Chinese Journal of Chemistry, 2017, vol. 35, # 11, p. 1693 - 1700
  • 12
  • [ 5653-40-7 ]
  • [ 179688-53-0 ]
Reference: [1] Patent: WO2013/71697, 2013, A1,
[2] Patent: US2014/228361, 2014, A1,
[3] Patent: CN103570738, 2016, B,
[4] Patent: WO2008/150118, 2008, A2,
  • 13
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Reference: [1] Patent: US2007/149523, 2007, A1,
  • 14
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Reference: [1] Patent: US2007/149523, 2007, A1,
  • 15
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Reference: [1] Patent: US2007/149523, 2007, A1,
  • 16
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  • [ 179688-53-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 14, p. 4745 - 4749
[2] Patent: CN103254139, 2016, B,
[3] Chinese Journal of Chemistry, 2017, vol. 35, # 11, p. 1693 - 1700
  • 17
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Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 18, p. 4455 - 4459
  • 18
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Reference: [1] European Journal of Medicinal Chemistry, 2018, vol. 147, p. 130 - 149
  • 19
  • [ 50413-44-0 ]
  • [ 179688-53-0 ]
Reference: [1] Patent: US2007/149523, 2007, A1,
  • 20
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  • [ 574745-97-4 ]
Reference: [1] Patent: WO2004/41829, 2004, A1, . Location in patent: Page 88
[2] Patent: CN105384699, 2016, A,
[3] Patent: CN105418517, 2016, A,
[4] Patent: CN105503747, 2016, A,
[5] Patent: CN105461642, 2016, A,
[6] Patent: CN105399689, 2016, A,
[7] European Journal of Medicinal Chemistry, 2018, vol. 147, p. 130 - 149
[8] Patent: US2007/149523, 2007, A1,
[9] Patent: WO2008/150118, 2008, A2,
  • 21
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Reference: [1] Patent: CN106986895, 2017, A,
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  • [ 612501-52-7 ]
Reference: [1] Patent: WO2014/135876, 2014, A1,
[2] Patent: US2014/255428, 2014, A1,
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Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 18, p. 4455 - 4459
  • 24
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Reference: [1] Patent: US2009/111772, 2009, A1,
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  • [ 1092364-38-9 ]
Reference: [1] Patent: WO2014/116070, 2014, A1,
[2] Patent: WO2014/116070, 2014, A1,
[3] Patent: US2014/275534, 2014, A1,
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