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[ CAS No. 100-27-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 100-27-6
Chemical Structure| 100-27-6
Chemical Structure| 100-27-6
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Product Details of [ 100-27-6 ]

CAS No. :100-27-6 MDL No. :MFCD00010202
Formula : C8H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :IKMXRUOZUUKSON-UHFFFAOYSA-N
M.W : 167.16 Pubchem ID :7494
Synonyms :

Calculated chemistry of [ 100-27-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.2
TPSA : 66.05 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 1.12
Log Po/w (WLOGP) : 1.13
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : -0.16
Consensus Log Po/w : 1.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.75
Solubility : 2.95 mg/ml ; 0.0176 mol/l
Class : Very soluble
Log S (Ali) : -2.1
Solubility : 1.33 mg/ml ; 0.00793 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.0
Solubility : 1.65 mg/ml ; 0.00989 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 100-27-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P280-P301+P312+P330-P305+P351+P338-P337+P313-P501 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 100-27-6 ]

* 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 [ 100-27-6 ]
  • Downstream synthetic route of [ 100-27-6 ]

[ 100-27-6 ] Synthesis Path-Upstream   1~47

  • 1
  • [ 100-27-6 ]
  • [ 104-10-9 ]
YieldReaction ConditionsOperation in experiment
99.7% With hydrogenchloride; hydrazine hydrate; sodium hydroxide In methanol; water at 68℃; Intermediate 4-amino ethanol synthesis method, characterized in that the method comprises the following steps: Step 1, is provided with a thermometer to, mechanical stirring, reflux condenser 1000 ml three-port flask, add 10 ml concentration 0.1 M hydrochloric acid solution, 500 ml methanol and 2 g catalyst Pt - SnO2 /C, heating up to 68 °C; Step 2, to the ethanol solution is added to the nitrobenzene ethanol 100 g, for 30percent concentration NaOH to adjust the pH=7, after stir slowly dropping water gathers jing 75 g, heating to reflux, the reflux temperature is 68 °C; Step 3, thin-layer chromatography monitoring reaction, to point the disappearance of the raw material, the end of the reaction, the reaction mixture is filtered to remove cooling and outputs Catalyst, normal pressure distillation recovery methanol; Step 4, the above-mentioned mixed system is cooled to 20 °C, adding proper amount of water and a small amount of NaOH solution, by freezing, vacuum drying to obtain white 4-amino ethanol.
98.3% With cerium(IV) oxide; hydrogen; manganese(II) oxide; zinc(II) oxide In ethanol at 80℃; (1) Dissolve p-nitrophenylacetic acid in ether.Heat to 50°C under nitrogen protectionAfter adding lithium aluminum hydride and mixing evenly,Add water, continue stirring for 3h,After the reaction is completed,Reduce the temperature to 0 °C,Add sodium hydroxide solution and water,The concentration of sodium hydroxide solution is 12percent.After standing for 20 minutes, warm to room temperature and add anhydrous MgSO4.After stirring for 30min,The solvent in the filtrate is distilled off,Obtained p-nitrophenyl ethanol;(2) dissolving the obtained p-nitrophenyl ethanol in ethanol,The catalyst was added, nitrogen was introduced, and the temperature was raised to 80°C.Hydrogen gas is introduced under atmospheric pressureStir the reaction for 3h,Filter after cooling,Ethanol is distilled,After the resulting solid is recrystallized,Obtained p-aminophenyl ethanol;The catalyst is a mixture of CeO2, MnO, and ZnO.The mass ratio of lithium aluminum hydride used in step (1) to p-nitrophenylacetic acid is 1:2; the volume of water added dropwiseThe mass ratio to lithium aluminum hydride is 1:1; the mass ratio of sodium hydroxide to lithium aluminum hydride is 3:2 and the second additionThe mass ratio of water to lithium aluminum hydride is 5:2.The catalyst in step (2) is a mixture of CeO2, MnO and ZnO in a mass ratio of 1:2:5;The mass ratio of nitrobenzene ethanol is 3:167. The yield of p-nitrophenylethanol in the step (1) is 96.5percent; the p-aminophenyl ethanol production in the step (2)The rate is 98.3percent.
17 g With palladium on activated charcoal; hydrogen In methanol at 40℃; for 12 h; Autoclave In a 500 mL reaction flask, 20 g of p-nitrophenylethanol (Compound 1) and 2 g of catalyst palladium on carbon were added to 200 mL of aAlcohol, the autoclave through the hydrogen, the pressure reached . 2MPa, the reaction temperature of 40 ° C, 12h after the reaction by TLC monitoring of raw materialsThe reaction solution was completely filtered and the filtrate was concentrated to give 17 g of pure p-aminophenylethanol
Reference: [1] Patent: CN108840802, 2018, A, . Location in patent: Paragraph 0008; 0021-0029
[2] Synthesis, 2001, # 1, p. 81 - 84
[3] Patent: CN108033888, 2018, A, . Location in patent: Paragraph 0019-0057
[4] Tetrahedron Letters, 1985, vol. 26, # 47, p. 5749 - 5752
[5] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2003, vol. 42, # 11, p. 2882 - 2884
[6] Synthetic Communications, 2003, vol. 33, # 2, p. 281 - 289
[7] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2003, vol. 42, # 1, p. 180 - 183
[8] Synthetic Communications, 2000, vol. 30, # 16, p. 2889 - 2895
[9] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 2001, vol. 40, # 1, p. 75 - 77
[10] Journal of the Korean Chemical Society, 2010, vol. 54, # 1, p. 55 - 58
[11] Bioorganic and Medicinal Chemistry, 1999, vol. 7, # 12, p. 2977 - 2983
[12] Journal of Chemical Research - Part S, 2000, # 6, p. 290 - 291
[13] Journal of the Chemical Society, Chemical Communications, 1985, # 16, p. 1100 - 1101
[14] Pharmazie, 1982, vol. 37, # 1, p. 13 - 16
[15] Chemische Berichte, 1929, vol. 62, p. 190
[16] Journal of the American Chemical Society, 1950, vol. 72, p. 1361,1363
[17] Journal of the American Chemical Society, 1950, vol. 72, p. 1361,1363
[18] Journal of the Chemical Society, 1941, p. 652,657
[19] Chemische Berichte, 1912, vol. 45, p. 2432
[20] Journal of Organic Chemistry, 1988, vol. 53, # 1, p. 98 - 104
[21] Helvetica Chimica Acta, 1981, vol. 64, # 5, p. 1688 - 1703
[22] Journal of Organic Chemistry, 2000, vol. 65, # 8, p. 2277 - 2281
[23] Patent: WO2004/29066, 2004, A2, . Location in patent: Page/Page column 302
[24] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 23, p. 6363 - 6369
[25] Patent: CN104892427, 2017, B, . Location in patent: Paragraph 0017; 0018; 0019; 0020; 0021; 0022; 0023; 0024
  • 2
  • [ 100-27-6 ]
  • [ 72054-56-9 ]
Reference: [1] Pharmazie, 1982, vol. 37, # 1, p. 13 - 16
  • 3
  • [ 104-03-0 ]
  • [ 100-27-6 ]
YieldReaction ConditionsOperation in experiment
96.5% With lithium aluminium tetrahydride In diethyl ether at 50℃; for 3 h; Inert atmosphere (1) Dissolve p-nitrophenylacetic acid in ether.Heat to 50°C under nitrogen protectionAfter adding lithium aluminum hydride and mixing evenly,Add water, continue stirring for 3h,After the reaction is completed,Reduce the temperature to 0 °C,Add sodium hydroxide solution and water,The concentration of sodium hydroxide solution is 12percent.After standing for 20 minutes, warm to room temperature and add anhydrous MgSO4.After stirring for 30min,The solvent in the filtrate is distilled off,Obtained p-nitrophenyl ethanol;(2) dissolving the obtained p-nitrophenyl ethanol in ethanol,The catalyst was added, nitrogen was introduced, and the temperature was raised to 80°C.Hydrogen gas is introduced under atmospheric pressureStir the reaction for 3h,Filter after cooling,Ethanol is distilled,After the resulting solid is recrystallized,Obtained p-aminophenyl ethanol;The catalyst is a mixture of CeO2, MnO, and ZnO.The mass ratio of lithium aluminum hydride used in step (1) to p-nitrophenylacetic acid is 1:2; the volume of water added dropwiseThe mass ratio to lithium aluminum hydride is 1:1; the mass ratio of sodium hydroxide to lithium aluminum hydride is 3:2 and the second additionThe mass ratio of water to lithium aluminum hydride is 5:2.The catalyst in step (2) is a mixture of CeO2, MnO and ZnO in a mass ratio of 1:2:5;The mass ratio of nitrobenzene ethanol is 3:167. The step (1)
Reference: [1] Patent: CN108033888, 2018, A, . Location in patent: Paragraph 0019-0057
[2] European Journal of Organic Chemistry, 2011, # 17, p. 3178 - 3183
[3] Journal of Medicinal Chemistry, 1990, vol. 33, # 11, p. 3008 - 3014
[4] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992, # 1, p. 109 - 114
[5] Patent: WO2004/29066, 2004, A2, . Location in patent: Page/Page column 302
[6] Patent: WO2007/18941, 2007, A2, . Location in patent: Page/Page column 63
[7] Synthesis, 2011, # 18, p. 2935 - 2940
[8] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 2, p. 131 - 134
  • 4
  • [ 2945-08-6 ]
  • [ 100-27-6 ]
Reference: [1] Chemistry - A European Journal, 2011, vol. 17, # 27, p. 7414 - 7417
[2] Synthesis, 2011, # 18, p. 2935 - 2940
[3] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 2, p. 131 - 134
  • 5
  • [ 5445-26-1 ]
  • [ 100-27-6 ]
Reference: [1] Synthesis, 2009, # 4, p. 660 - 664
[2] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1950, vol. 230, p. 304
  • 6
  • [ 6388-74-5 ]
  • [ 100-27-6 ]
Reference: [1] Mendeleev Communications, 2011, vol. 21, # 4, p. 194 - 195
[2] Journal of Organic Chemistry, 1984, vol. 49, # 3, p. 438 - 442
[3] Journal of the American Chemical Society, 1954, vol. 76, p. 1631,1634
  • 7
  • [ 104-10-9 ]
  • [ 100-27-6 ]
Reference: [1] Tetrahedron Letters, 1995, vol. 36, # 14, p. 2377 - 2378
  • 8
  • [ 54075-25-1 ]
  • [ 100-27-6 ]
Reference: [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 32, p. 7009 - 7019
  • 9
  • [ 19910-33-9 ]
  • [ 100-27-6 ]
Reference: [1] Journal of the American Chemical Society, 1988, vol. 110, # 13, p. 4336 - 4345
  • 10
  • [ 99-81-0 ]
  • [ 100-27-6 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 3, p. 438 - 442
[2] Journal of Organic Chemistry, 1984, vol. 49, # 3, p. 438 - 442
  • 11
  • [ 100-19-6 ]
  • [ 100-27-6 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 3, p. 438 - 442
[2] Journal of Organic Chemistry, 1984, vol. 49, # 3, p. 438 - 442
  • 12
  • [ 104-30-3 ]
  • [ 100-27-6 ]
Reference: [1] Patent: US5164515, 1992, A,
  • 13
  • [ 100-13-0 ]
  • [ 100-27-6 ]
  • [ 6531-13-1 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 20, p. 2608 - 2611
  • 14
  • [ 19922-82-8 ]
  • [ 100-27-6 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 3, p. 438 - 442
  • 15
  • [ 88121-73-7 ]
  • [ 74-89-5 ]
  • [ 39960-64-0 ]
  • [ 100-27-6 ]
Reference: [1] Helvetica Chimica Acta, 1994, vol. 77, # 5, p. 1267 - 1280
  • 16
  • [ 6388-74-5 ]
  • [ 100-27-6 ]
  • [ 6531-13-1 ]
Reference: [1] Heterocycles, 1988, vol. 27, # 1, p. 213 - 216
[2] Chemical Communications, 2018, vol. 54, # 52, p. 7243 - 7246
  • 17
  • [ 103-45-7 ]
  • [ 100-27-6 ]
  • [ 15121-84-3 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1929, vol. <4> 45, p. 845,846
[2] Bulletin de la Societe Chimique de France, 1933, vol. <4> 53, p. 330,332
[3] Helvetica Chimica Acta, 1981, vol. 64, # 5, p. 1688 - 1703
[4] Bulletin de la Societe Chimique de France, 1931, vol. <4> 49, p. 3,5
  • 18
  • [ 50-00-0 ]
  • [ 99-99-0 ]
  • [ 100-27-6 ]
  • [ 15121-86-5 ]
  • [ 91748-03-7 ]
  • [ 91748-04-8 ]
Reference: [1] Journal of Organic Chemistry, 1986, vol. 51, # 16, p. 3143 - 3147
[2] Journal of Organic Chemistry, 1986, vol. 51, # 16, p. 3143 - 3147
  • 19
  • [ 98487-93-5 ]
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Reference: [1] Journal of the American Chemical Society, 1988, vol. 110, # 13, p. 4336 - 4345
  • 20
  • [ 1081-79-4 ]
  • [ 100-27-6 ]
Reference: [1] Russian Journal of Organic Chemistry, 1994, vol. 30, # 10.1, p. 1556 - 1558[2] Zhurnal Organicheskoi Khimii, 1994, vol. 30, # 10, p. 1478 - 1480
  • 21
  • [ 99-81-0 ]
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  • [ 6531-13-1 ]
Reference: [1] Letters in Organic Chemistry, 2011, vol. 8, # 8, p. 592 - 595
  • 22
  • [ 60-12-8 ]
  • [ 108-24-7 ]
  • [ 100-27-6 ]
Reference: [1] Journal of the American Chemical Society, 1975, vol. 97, # 11, p. 3102 - 3108
  • 23
  • [ 100-13-0 ]
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Reference: [1] Science, 2011, vol. 333, # 6049, p. 1609 - 1612
[2] Journal of the American Chemical Society, 1982, vol. 104, # 9, p. 2509 - 2515
  • 24
  • [ 619-73-8 ]
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Reference: [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 32, p. 7009 - 7019
  • 25
  • [ 555-16-8 ]
  • [ 100-27-6 ]
Reference: [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 32, p. 7009 - 7019
  • 26
  • [ 103-45-7 ]
  • [ 100-27-6 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1929, vol. <4> 45, p. 845,846
[2] Chemische Berichte, 1929, vol. 62, p. 190
  • 27
  • [ 50434-36-1 ]
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Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992, # 1, p. 109 - 114
  • 28
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Reference: [1] Acta Chemica Scandinavica (1947-1973), 1967, vol. 21, p. 1967 - 1968
  • 29
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Reference: [1] Bulletin de la Societe Chimique de France, 1933, vol. <4> 53, p. 330,332
  • 30
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  • [ 15121-84-3 ]
  • [ 52022-77-2 ]
Reference: [1] Russian Journal of Organic Chemistry, 1994, vol. 30, # 10.1, p. 1556 - 1558[2] Zhurnal Organicheskoi Khimii, 1994, vol. 30, # 10, p. 1478 - 1480
[3] Russian Journal of Organic Chemistry, 1994, vol. 30, # 10.1, p. 1556 - 1558[4] Zhurnal Organicheskoi Khimii, 1994, vol. 30, # 10, p. 1478 - 1480
  • 31
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  • [ 1867-73-8 ]
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Reference: [1] Helvetica Chimica Acta, 1994, vol. 77, # 5, p. 1267 - 1280
  • 32
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  • [ 100-27-6 ]
  • [ 15121-84-3 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1929, vol. <4> 45, p. 845,846
[2] Chemische Berichte, 1929, vol. 62, p. 190
  • 33
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  • [ 73-03-0 ]
Reference: [1] Helvetica Chimica Acta, 1994, vol. 77, # 5, p. 1267 - 1280
  • 34
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Reference: [1] Chemische Berichte, 1912, vol. 45, p. 2430
  • 35
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  • [ 38048-32-7 ]
  • [ 107-03-9 ]
  • [ 100-27-6 ]
  • [ 91012-47-4 ]
  • [ 574-25-4 ]
  • [ 92035-03-5 ]
  • [ 143330-49-8 ]
  • [ 143330-48-7 ]
Reference: [1] Journal of Organic Chemistry, 1992, vol. 57, # 22, p. 5968 - 5976
  • 36
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  • [ 5339-26-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992, # 1, p. 109 - 114
[2] Journal of Medicinal Chemistry, 1995, vol. 38, # 13, p. 2418 - 2426
  • 37
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  • [ 52914-23-5 ]
Reference: [1] Journal of the Chemical Society, 1941, p. 652,657
  • 38
  • [ 100-27-6 ]
  • [ 603-35-0 ]
  • [ 19935-81-0 ]
Reference: [1] Patent: US5164515, 1992, A,
  • 39
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  • [ 100-27-6 ]
  • [ 15121-84-3 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1929, vol. <4> 45, p. 845,846
[2] Bulletin de la Societe Chimique de France, 1933, vol. <4> 53, p. 330,332
[3] Helvetica Chimica Acta, 1981, vol. 64, # 5, p. 1688 - 1703
[4] Bulletin de la Societe Chimique de France, 1931, vol. <4> 49, p. 3,5
  • 40
  • [ 60-12-8 ]
  • [ 100-27-6 ]
  • [ 15121-84-3 ]
  • [ 52022-77-2 ]
Reference: [1] Russian Journal of Organic Chemistry, 1994, vol. 30, # 10.1, p. 1556 - 1558[2] Zhurnal Organicheskoi Khimii, 1994, vol. 30, # 10, p. 1478 - 1480
[3] Russian Journal of Organic Chemistry, 1994, vol. 30, # 10.1, p. 1556 - 1558[4] Zhurnal Organicheskoi Khimii, 1994, vol. 30, # 10, p. 1478 - 1480
  • 41
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  • [ 100-27-6 ]
  • [ 15121-84-3 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1929, vol. <4> 45, p. 845,846
[2] Chemische Berichte, 1929, vol. 62, p. 190
  • 42
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  • [ 100-27-6 ]
  • [ 15121-84-3 ]
  • [ 52022-77-2 ]
Reference: [1] Russian Journal of Organic Chemistry, 1994, vol. 30, # 10.1, p. 1556 - 1558[2] Zhurnal Organicheskoi Khimii, 1994, vol. 30, # 10, p. 1478 - 1480
[3] Russian Journal of Organic Chemistry, 1994, vol. 30, # 10.1, p. 1556 - 1558[4] Zhurnal Organicheskoi Khimii, 1994, vol. 30, # 10, p. 1478 - 1480
  • 43
  • [ 50-00-0 ]
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  • [ 50438-75-0 ]
Reference: [1] Journal of the American Chemical Society, 1975, vol. 97, # 11, p. 3102 - 3108
  • 44
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  • [ 29968-78-3 ]
Reference: [1] Green Chemistry, 2018, vol. 20, # 19, p. 4418 - 4422
  • 45
  • [ 100-27-6 ]
  • [ 69395-13-7 ]
Reference: [1] Helvetica Chimica Acta, 1981, vol. 64, # 5, p. 1688 - 1703
[2] Pharmazie, 1982, vol. 37, # 1, p. 13 - 16
  • 46
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  • [ 104060-23-3 ]
Reference: [1] Patent: CN104892427, 2017, B,
  • 47
  • [ 100-27-6 ]
  • [ 262368-47-8 ]
Reference: [1] Patent: WO2007/18941, 2007, A2, . Location in patent: Page/Page column 64
[2] Patent: US2013/197217, 2013, A1,
[3] Patent: US2017/44132, 2017, A1,
[4] Patent: TW2017/14883, 2017, A,
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