[ CAS No. 527-62-8 ]

Name: 527-62-8|2-Amino-4,6-dichlorophenol|95%
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Quality Control of [ 527-62-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 527-62-8 ]

Product Details of [ 527-62-8 ]

CAS No. :	527-62-8	MDL No. :	MFCD00035766
Formula :	C₆H₅Cl₂NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WASQBNCGNUTVNI-UHFFFAOYSA-N
M.W :	178.02 g/mol	Pubchem ID :	10699
Synonyms :

Calculated chemistry of [ 527-62-8 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.89
TPSA :	46.25 Å²

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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.248 mg/ml ; 0.00139 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.204 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.361 mg/ml ; 0.00203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Safety of [ 527-62-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 527-62-8 ]

* 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 [ 527-62-8 ]
Downstream synthetic route of [ 527-62-8 ]

[ 527-62-8 ] Synthesis Path-Upstream 1~6

1
[ 609-89-2 ]
[ 527-62-8 ]

Yield	Reaction Conditions	Operation in experiment
60%	With sodium dithionite In ethanol; water at 65℃; for 4 h;	To a suspension of 2, 4-dichloro-6-nitrophenol (60.0 g, 288 mmol) in ethanol (250 mL) and water (250 mL) was added portionwise sodium hydrosulfite (251 g, 1.44 mmol). The mixture was stirred at 65°C for 4 h. The mixture was concentrated in vacuo, diluted with saturated aqueous sodium hydrogen carbonate solution (500 mL) , extracted with ethyl acetate (200 mL X 4 ) and washed with brine. The organic layer was dried over anhydrous magnesium sulfate, filtered, and concentrated in vacuo. The residue was purified by flash column chromatography on silica gel EPO <DP n="81"/>eluting with a 0-50percent ethyl acetate/n-hexane gradient mixture. The filtrate was concentrated in vacuo to give the solid, which was washed with n-hexane to give the title compound (30.6 g, 172 mmol, 60percent) as a colorless powder. ¹H NMR (CDCl₃) δ 3.92 (s, 2H), 5.36 (s, IH), 6.59 (d, J = 2.1 Hz, IH), 6.71 (d, J = 2.1 Hz, IH). MS Calcd.: 177; MS Found: 178 (M+H) .

Reference： [1] Liebigs Annalen der Chemie, 1994, # 3, p. 269 - 276
[2] Bioorganic and Medicinal Chemistry Letters, 1998, vol. 8, # 14, p. 1923 - 1928
[3] Patent: WO2008/51533, 2008, A2, . Location in patent: Page/Page column 79-80
[4] Patent: US2002/156081, 2002, A1,
[5] Patent: US6921763, 2005, B2,
[6] Biochemical Journal, 1957, vol. 67, p. 607,608
[7] Justus Liebigs Annalen der Chemie, 1870, vol. Suppl.7, p. 185
[8] Chimica Therapeutica, 1970, vol. 5, p. 337 - 342
[9] Journal of Organic Chemistry, 1983, vol. 48, p. 3849
[10] Journal of Medicinal Chemistry, 1998, vol. 41, # 16, p. 3015 - 3021
[11] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 10, p. 3515 - 3523
[12] Patent: US5215925, 1993, A,
[13] Patent: US4239699, 1980, A,
[14] Patent: US2005/124667, 2005, A1, . Location in patent: Page/Page column 12

2
[ 609-89-2 ]
[ 7772-99-8 ]
[ 527-62-8 ]

Reference： [1] Patent: US5886044, 1999, A,
[2] Patent: US5780483, 1998, A,
[3] Patent: US6262113, 2001, B1,

3
[ 609-89-2 ]
[ 527-62-8 ]

Reference： [1] Patent: US4723010, 1988, A,

4
[ 139137-46-5 ]
[ 527-62-8 ]

Reference： [1] Journal of Organic Chemistry, 1954, vol. 19, p. 758,762, 765

5
[ 120-83-2 ]
[ 527-62-8 ]

Reference： [1] Justus Liebigs Annalen der Chemie, 1870, vol. Suppl.7, p. 185

6
[ 108-95-2 ]
[ 527-62-8 ]

Reference： [1] Justus Liebigs Annalen der Chemie, 1870, vol. Suppl.7, p. 185

[ 527-62-8 ] Synthesis Path-Downstream 1~59

1
[ 609-89-2 ]
[ 527-62-8 ]

Yield	Reaction Conditions	Operation in experiment
60%	With sodium dithionite; In ethanol; water; at 65℃; for 4h;	To a suspension of 2, 4-dichloro-6-nitrophenol (60.0 g, 288 mmol) in ethanol (250 mL) and water (250 mL) was added portionwise sodium hydrosulfite (251 g, 1.44 mmol). The mixture was stirred at 65C for 4 h. The mixture was concentrated in vacuo, diluted with saturated aqueous sodium hydrogen carbonate solution (500 mL) , extracted with ethyl acetate (200 mL X 4 ) and washed with brine. The organic layer was dried over anhydrous magnesium sulfate, filtered, and concentrated in vacuo. The residue was purified by flash column chromatography on silica gel EPO <DP n="81"/>eluting with a 0-50% ethyl acetate/n-hexane gradient mixture. The filtrate was concentrated in vacuo to give the solid, which was washed with n-hexane to give the title compound (30.6 g, 172 mmol, 60%) as a colorless powder. 1H NMR (CDCl3) delta 3.92 (s, 2H), 5.36 (s, IH), 6.59 (d, J = 2.1 Hz, IH), 6.71 (d, J = 2.1 Hz, IH). MS Calcd.: 177; MS Found: 178 (M+H) .
10%	In aqueous ammonium acetate; 2-amino-6-chlorophenol; acetonitrile;	a 2-Amino-4,6-dichlorophenol 2-Amino-4,6-dichlorophenol was prepared from 2,4-dichloro-6-nitrophenol (0.625 g, 2.40 mmol) in a manner similar to that described for 2-amino-6-chlorophenol. The compound was formed as a black solid (0.044g, 10%). RP-HPLC (25 to 100% CH3CN in 0.1 N aqueous ammonium acetate over 10 min at 1 mL/min using a Hypersil HS C18, 100 A, 5 mum, 250*4.6 mm column) tr=9.033 min., 74%; m/z 177 (MH+).
10%	In aqueous ammonium acetate; 2-amino-6-chlorophenol; acetonitrile;	a) 2-amino-4,6-dichlorophenol 2-amino-4,6-dichlorophenol was prepared from 2,4-dichloro-6-nitrophenol (0.625 g, 2.40 mmol) in a manner similar to that described for 2-amino-6-chlorophenol. The compound was formed as a black solid (0.044 g, 10%). RP-HPLC (25 to 100% CH3CN in 0.1 N aqueous ammonium acetate over 10 min at 1 mL/min using a Hypersil HS C18, 100 A, 5 mum, 250*4.6 mm column) tr=9.033 min., 74%; m/z 177 (MH+).

	With hydrogenchloride; sodium hydroxide; In methanol; water;	Synthesis of 2-amino-4,6-dichlorophenol The starting material, 2,4-dichloro-6-nitrophenol (260 g, 1 mole, 20% in water), was mixed with methanol (2 liters) and platinum oxide catalyst, and the resulting slurry was reacted with hydrogen at 4.2 kg/cm2 (60 psi) and room temperature. The resulting solution was filtered to remove the catalyst and concentrated hydrochloric acid (150 ml) was added to the filtrate. The methanol was then removed by evaporation and the residual solid was redissolved in hot water (2 liters) with a little concentrated HCl added. The solution was filtered to remove dark, insoluble material and cooled to 30 C. Dilute NaOH solution was added until the pH was about 6, and the mixture was chilled in an ice bath. The resulting white solid was filtered off and dried at room temperature under nitrogen. The compound yield was about 142 g (80% of theoretical) and it had a m.p. of 93-95 C.
	palladium; In acetic acid;	A. Preparation of 2,4-Dichloro-6-aminophenol A mixture of 10 g (0.048 moles) of 2,4-dichloro-6-nitrophenol and 0.2 g of 5% palladium on carbon slurried in 250 ml of glacial acetic acid was placed in a hydrogenation bottle. The bottle was stoppered under an atmosphere of 40 psi hydrogen and shaken at room temperature. The hydrogen was replenished during reaction. After four and one-half hours the hydrogen uptake was complete. The mixture then was filtered through a sintered glass funnel and the filtrate was stripped of solvent under reduced pressure. The yield of product was quantitative.
	With hydrogen;nickel; In methanol; under 760.051 Torr; for 4h;	60 g of 4,6 dichloro-2 nitrophenol were dissolved in 600 ml methanol and 5 g. Raney nickel were added. This solution was hydrogenated under atmospheric pressure for 4 hours and filtrated. After evaporation of methanol, the residue was crystallized in isopropyl ether to give 40.5 g of IA as a grey solid (mp=33 C.).

Reference： [1]Liebigs Annalen der Chemie,1994,p. 269 - 276
[2]Bioorganic and Medicinal Chemistry Letters,1998,vol. 8,p. 1923 - 1928
[3]Patent: WO2008/51533,2008,A2 .Location in patent: Page/Page column 79-80
[4]Patent: US2002/156081,2002,A1
[5]Patent: US6921763,2005,B2
[6]Biochemical Journal,1957,vol. 67,p. 607,608
[7]Justus Liebigs Annalen der Chemie,1870,vol. Suppl.7,p. 185
[8]Chimica Therapeutica,1970,vol. 5,p. 337 - 342
[9]Journal of Organic Chemistry,1983,vol. 48,p. 3849
[10]Journal of Medicinal Chemistry,1998,vol. 41,p. 3015 - 3021
[11]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 3515 - 3523
[12]Patent: US5215925,1993,A
[13]Patent: US4239699,1980,A
[14]Patent: US2005/124667,2005,A1 .Location in patent: Page/Page column 12

2
[ 527-62-8 ]
[ 75-87-6 ]
[ 27412-07-3 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1970,vol. 733,p. 70 - 87

3
[ 527-62-8 ]
[ 108-56-5 ]
[ 104996-81-8 ]

Reference： [1]Chemische Berichte,1961,vol. 94,p. 1664 - 1675

4
[ 527-62-8 ]
[ 2533-69-9 ]
[ 14468-57-6 ]

Reference： [1]Journal of the Chemical Society C: Organic,1967,p. 20 - 25

5
[ 117-80-6 ]
[ 527-62-8 ]
[ 75213-91-1 ]
[ 75197-86-3 ]
[ 73397-13-4 ]

Reference： [1]Journal of Organic Chemistry,1980,vol. 45,p. 5144 - 5149

6
[ 117-80-6 ]
[ 527-62-8 ]
[ 73397-13-4 ]

Reference： [1]Journal of Organic Chemistry,1980,vol. 45,p. 2155 - 2161

7
[ 527-62-8 ]
[ 51076-95-0 ]
[ 50710-33-3 ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 457 - 465

8
[ 527-62-8 ]
[ 74292-48-1 ]
[ 75197-76-1 ]

Reference： [1]Journal of Organic Chemistry,1980,vol. 45,p. 5144 - 5149

9
[ 527-62-8 ]
[ 108-24-7 ]
[ 55202-45-4 ]

Reference： [1]Journal of Organic Chemistry,1983,vol. 48,p. 3849

10
[ 527-62-8 ]
[ 124-63-0 ]
[ 156661-94-8 ]

Reference： [1]Liebigs Annalen der Chemie,1994,p. 269 - 276

11
[ 527-62-8 ]
[ 15761-39-4 ]
C₁₆H₂₀Cl₂N₂O₄ [ No CAS ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 10253 - 10259

12
[ 527-62-8 ]
pyrrolidine-2-carboxylic acid (3',5'-dichloro-2'-hydroxy-phenyl)-amide trifluoroacetate [ No CAS ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 10253 - 10259

13
[ 527-62-8 ]
[ 199292-81-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 3515 - 3523
[2]Journal of Medicinal Chemistry,1998,vol. 41,p. 3015 - 3021

14
propan-2-one <i>O</i>-(2,4-dichloro-phenyl)-oxime [ No CAS ]
[ 527-62-8 ]

Reference： [1]Tetrahedron Letters,2001,vol. 42,p. 2337 - 2339

15
[ 527-62-8 ]
N-(3,5-Dichloro-cyclohexyl)-methanesulfonamide [ No CAS ]

Reference： [1]Liebigs Annalen der Chemie,1994,p. 269 - 276
[2]Liebigs Annalen der Chemie,1994,p. 269 - 276
[3]Liebigs Annalen der Chemie,1994,p. 269 - 276

16
[ 527-62-8 ]
[ 156661-96-0 ]

Reference： [1]Liebigs Annalen der Chemie,1994,p. 269 - 276

17
[ 527-62-8 ]
[ 156661-82-4 ]

Reference： [1]Liebigs Annalen der Chemie,1994,p. 269 - 276

18
[ 527-62-8 ]
[ 156661-99-3 ]

Reference： [1]Liebigs Annalen der Chemie,1994,p. 269 - 276

19
[ 527-62-8 ]
[ 156661-85-7 ]

Reference： [1]Liebigs Annalen der Chemie,1994,p. 269 - 276

20
[ 527-62-8 ]
[ 156661-86-8 ]

Reference： [1]Liebigs Annalen der Chemie,1994,p. 269 - 276

21
[ 527-62-8 ]
[ 156661-89-1 ]

Reference： [1]Liebigs Annalen der Chemie,1994,p. 269 - 276

22
[ 527-62-8 ]
[ 156661-90-4 ]

Reference： [1]Liebigs Annalen der Chemie,1994,p. 269 - 276

23
[ 527-62-8 ]
[ 156662-01-0 ]

Reference： [1]Liebigs Annalen der Chemie,1994,p. 269 - 276

24
[ 527-62-8 ]
[ 156662-02-1 ]

Reference： [1]Liebigs Annalen der Chemie,1994,p. 269 - 276

25
[ 527-62-8 ]
[ 110722-36-6 ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 457 - 465

26
[ 527-62-8 ]
[ 138128-93-5 ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 457 - 465

27
[ 527-62-8 ]
[ 87013-11-4 ]

Reference： [1]Journal of Organic Chemistry,1983,vol. 48,p. 3849

28
[ 527-62-8 ]
[ 75197-86-3 ]

Reference： [1]Journal of Organic Chemistry,1980,vol. 45,p. 5144 - 5149

29
[ 527-62-8 ]
acetic acid-(2-benzylidenamino-4,6-dichloro-phenyl ester) [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1945,vol. 67,p. 878

30
[ 120-83-2 ]
[ 527-62-8 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1870,vol. Suppl.7,p. 185

31
[ 108-95-2 ]
[ 527-62-8 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1870,vol. Suppl.7,p. 185

32
[ 527-62-8 ]
[ 89692-42-2 ]

Reference： [1]Patent: US2041512,1935,

33
[ 527-62-8 ]
5,7-dichloro-benzooxazole-2-carbonitrile [ No CAS ]

Reference： [1]Justus Liebigs Annalen der Chemie,1970,vol. 733,p. 70 - 87

34
[ 527-62-8 ]
[ 140-89-6 ]
[ 98279-11-9 ]

Reference： [1]Patent: EP1219622,2002,A2 .Location in patent: Page 24

35
[ 527-62-8 ]
[ 541-41-3 ]
[ 79510-11-5 ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran; at 5 - 20℃; for 8h;	25 g of 1A was dissolved in 250 ml THF and the solution was cooled at 5 C. 2-chloroethylchloroformate (16 ml) were added dropwise under cooling and then the reaction mixture was allowed to return to RT and stirred for 8 h. The solution mixture was the concentrated to half-volume and isopropyl ether was added. The precipitate was filtrated out and washed with isopropyl ether to give 24 g of a white-off solid. (mp: 190 C.). 1H NMR (DMSO-d6): 10.9 (1H,s)), 7.82 (1H, d, J=2 Hz), 7.38 (1H, d, J=2 Hz), 4.30 (2H, d, J=9 Hz, 1.35 (3H, t, J=9 Hz).

Reference： [1]Patent: US2005/124667,2005,A1 .Location in patent: Page/Page column 12

36
[ 527-62-8 ]
[ 79-37-8 ]
N,N'-Bis-(3,5-dichloro-2-hydroxy-phenyl)-oxalamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran; at 20℃; for 1h;	To 1 g of a solution of 1A in 20 ml THF was added 0.25 ml of oxalyldichloride. The mixture was stirred at RT for 1 h, filtrated and the precipitate was washed with acetone to give 330 mg of Example 1 as a white product, melting at 325 C. Microanalysis: theory (%): C, 41.0; H, 1.97; N, 6.83. obtained (%): C, 41.04; H, 2.00; N, 6.63.

Reference： [1]Patent: US2005/124667,2005,A1 .Location in patent: Page/Page column 12

37
[ 527-62-8 ]
[ 79-37-8 ]
[ 90008-07-4 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In dichloromethane; at 0 - 20℃; for 3h;	25.3 g of 1A was dissolved in 250 ml dichloromethane and 40 ml triethylamine were added. The mixture was cooled by an ice-water bath and then 12.7 ml of oxalyldichloride were added. Temperature was left to return to RT and the mixture was stirred 3 h. at RT. 100 ml water were added and the obtained precipitate was filtrated out and washed by dichloromethane to yield 17 g of raw product which were recristallized in 500 ml acetonitrile to give 9.5 g of 22A as an off-white product (mp: 303 C.) 1H NMR (DMSO-d6): 12 (s,1H)), 7.33 (1H, d, J=2 Hz), 7.05 (1H, t, J=2 Hz)

Reference： [1]Patent: US2005/124667,2005,A1 .Location in patent: Page/Page column 16

38
[ 527-62-8 ]
[ 853646-02-3 ]
N-(3,5-Dichloro-2-hydroxy-phenyl)-N'-(2,3,5-trichloro-6-hydroxy-phenyl)-oxalamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In xylene; for 10h;Heating / reflux;	310 mg of the product of 27A and 200 mg of 2A were dissolved in xylene and refluxed for 10 hours. The mixture was left to return to RT, filtrated, and the collected crystals were washed with dichloromethane to yield crystals melting at 280 C. Microanalysis: theory (%): C, 37.8; H, 1.59; N, 6.30. obtained (%): C, 38.8; H, 1.59; N, 6.21.

Reference： [1]Patent: US2005/124667,2005,A1 .Location in patent: Page/Page column 18

39
[ 527-62-8 ]
C₁₂H₁₄ClNO₄S [ No CAS ]
2-[(3,5-Dichloro-2-hydroxy-phenylaminooxalyl)-amino]-4-methyl-thiophene-3-carboxylic acid ethyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran; at 20℃; for 5h;	To a solution of 1 g of ethyl-2-amino-4-methyl thiophen3-carboxylic acid in dichloromethane was added dropwise 5 ml of oxalyl chloride. The reaction was stirred one night at RT, then the dichloromethane was evaporated, the residue taken in THF and one equivalent of a solution of the product of Preparation 1 was added. After stirring for five hours at RT, THF was evaporated and the residue crystallized in acetone to give 800 mg of a off-white product melting at 242 C. Microanalysis: theory (%): C, 46.0; H, 3.38; N, 6.71. obtained (%): C, 45.6, H, 3.34; N, 6.53.

Reference： [1]Patent: US2005/124667,2005,A1 .Location in patent: Page/Page column 22

40
[ 527-62-8 ]
C₇H₃Cl₃N₂O₂ [ No CAS ]
N-(3,5-Dichloro-2-hydroxy-phenyl)-N'-(3,5-dichloro-pyridin-2-yl)-oxalamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In dichloromethane; at 20℃; for 5h;	To a solution of 1 g of 2-amino-3,5 dichloropyridine in dichloromethane was added dropwise 5 ml of oxalyl chloride. The reaction was stirred one night at RT, then the dichloromethane was evaporated, the residue taken in THF and one equivalent of a solution of the product of Preparation 1 was added. After stirring for five hours at RT, THF was evaporated and the residue crystallized in acetone to give 800 mg of a off-white product melting at 245 C. Microanalysis: theory (%): C, 39.5; H, 1.18; N, 10.6. obtained (%): C, 39.7; H, 1.34; N, 10.65.

Reference： [1]Patent: US2005/124667,2005,A1 .Location in patent: Page/Page column 22

41
[ 527-62-8 ]
[ 330794-33-7 ]
[ 330791-16-7 ]
[ 330791-69-0 ]

Yield	Reaction Conditions	Operation in experiment
6%		b) Cis-N2-(4-{4-amino-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}phenyl)-5,7-dichloro-1,3-benzoxazol-2-amine was prepared from cis-3-(4-aminophenyl)-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine (0.100 g, 0.245 mmol) and <strong>[527-62-8]2-amino-4,6-dichlorophenol</strong> (0.044 g, 0.245 mmol) in a manner similar to that used in the synthesis of cis-N2-(4-{4-amino-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl} phenyl)-4-methyl-1,3-benzoxazol-2-amine (PH4042235). The compound was formed as an off-white solid (0.008 g, 6%): RP-HPLC (25 to 100% CH3CN in 0.1 N aqueous ammonium acetate over 10 min at 1 mL/min using a Hypersil HS C18, 100 A, 5 mum, 250*4.6 mm column) tr=8.93 min., 95%; m/z 594 (My).
6%		b) Cis-N2-(4-{4-amino-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}phenyl)-5,7-dichloro-1,3-benzoxazol-2-amine was prepared from cis-3-(4-aminophenyl)-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine (0.100 g, 0.245 mmol) and <strong>[527-62-8]2-amino-4,6-dichlorophenol</strong> (0.044 g, 0.245 mmol) in a manner similar to that used in the synthesis of cis-N2-(4-{4-amino-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}phenyl)-4-methyl-1,3-benzoxazol-2-amine (PH4042235). The compound was formed as an off-white solid (0.008 g, 6%): RP-HPLC (25 to 100% CH3CN in 0.1 N aqueous ammonium acetate over 10 min at 1 mL/min using a Hypersil HS C18, 100 A, 5 mum, 250*4.6 mm column) tr=8.93 min., 95%; m/z 594 (MH+).

Reference： [1]Patent: US2002/156081,2002,A1
[2]Patent: US6921763,2005,B2

42
[ 609-89-2 ]
[ 7772-99-8 ]
[ 527-62-8 ]

Yield	Reaction Conditions	Operation in experiment
80%	In ethanol;	a) Preparation of 2-amino-4,6-dichlorophenol A mixture of 4,6-dichloro-2-nitrophenol(1 g, 4.8 mmol) and tin (II) chloride (3.2 g, 14.4 mmol) in ethanol(50 mL) was heated at 80 C. under argon. After 2 hours, the starting material had disappeared and the solution was allowed to cool down and then poured into ice. The pH was made slightly basic (pH7-8), by addition of solid NaOH, before being extracted with ethyl acetate. The organic phase was washed with brine, dried over MgSO4 and filtered. The solvent was evaporated and chromatography of the resulting solid on silica gel (4% MeOH/CH2 Cl2) gave the desired product(685 mg, 80%). 1 H NMR (CD3 OD): delta 6.75 (s, 1H), 6.61 (s, 1H).
80%	In ethanol;	a)Preparation of 2-amino-4,6-dichlorophenol A mixture of 4,6-dichloro-2-nitrophenol(1 g, 4.8 mmol) and tin (II) chloride (3.2 g, 14.4 mmol) in ethanol(50 mL) was heated at 80 C. under argon. After 2 hours, the starting material had disappeared and the solution was allowed to cool down and then poured into ice. The pH was made slightly basic (pH7-8), by addition of solid NaOH, before being extracted with ethyl acetate. The organic phase was washed with brine, dried over MgSO4 and filtered. The solvent was evaporated and chromatography of the resulting solid on silica gel (4%MeOH/CH2 Cl2) gave the desired product(685 mg, 80%). 1 H NMR (CD3 OD): d 6.75 (s,1H), 6.61 (s, 1H).
80%	In ethanol;	a) Preparation of 2-amino-4,6-dichlorophenol A mixture of 4,6-dichloro-2-nitrophenol (1 g, 4.8 mmol) and tin (II) chloride (3.2 g, 14.4 mmol) in ethanol (50 mL) was heated at 80 C. under argon. After 2 hours, the starting material had disappeared and the solution was allowed to cool down and then poured into ice. The pH was made slightly basic (pH7-8), by addition of solid NaOH, before being extracted with ethyl acetate. The organic phase was washed with brine, dried over MgSO4 and filtered. The solvent was evaporated and chromatography of the resulting solid on silica gel (4%MeOH/CH2CH2) gave the desired product (685 mg, 80 %). 1H NMR (CD3OD): d 6.75 (s, 1H), 6.61 (s, 1H).

Reference： [1]Patent: US5886044,1999,A
[2]Patent: US5780483,1998,A
[3]Patent: US6262113,2001,B1

43
[ 527-62-8 ]
[ 125629-06-3 ]
[ 134610-56-3 ]

Yield	Reaction Conditions	Operation in experiment
		f) from n-hexyl 3,4-dihydroxy-5-nitrophenylglyoxylate and <strong>[527-62-8]2-amino-4,6-dichlorophenol</strong> there is obtained 6,8-dichloro-3(3,4-dihydroxy-5-nitrophenyl)-2H-1,4-benzoxazin-2-one or m.p. 237-239 (from ethanol/ether) and

Reference： [1]Patent: US5236952,1993,A

44
sodium dithionate [ No CAS ]
[ 609-89-2 ]
[ 527-62-8 ]

Yield	Reaction Conditions	Operation in experiment
	In water; sodium hydrogencarbonate;	EXAMPLE 6 2-Chloromethyl-5,7-dichlorobenzoxazole To a solution of 2,4-dichloro-6-nitrophenol (10.0 g) in water (450 ml) containing sodium bicarbonate (4.8 g) was added sodium dithionate in a quantity sufficient to turn the original dark solution colorless. The hot reaction mixture was filtered and the filtrate was cooled to room temperature and the crystallized product, 2-amino-4,6-dichlorophenol was collected (1.6 g).

Reference： [1]Patent: US4723010,1988,A

45
[ 527-62-8 ]
Acetylsalicylic acid chloride [ No CAS ]
[ 50-78-2 ]
[ 81665-46-5 ]

Yield	Reaction Conditions	Operation in experiment
49%	With sodium hydroxide; thionyl chloride; In N,N-dimethyl-aniline; acetone;	(Compound-2) STR11 Acetylsalicylic acid (1.73 g.) was admixed with thionyl chloride (10 ml.) and stirred overnight at 35 C. After the reaction was completed, the excess thionyl chloride was removed by evaporation under reduced pressure. The residue, crude acetylsalicyloyl chloride, was admixed with acetone (20 ml.) to make a uniform solution. Then 6-amino-2,4-dichlorophenol (1.7 g.) and N,N-dimethylaniline (2.5 ml.) were dissolved in acetone (30 ml.) which was cooled at 0 to 5 C. Into this solution the acetone solution of acetylsalicyloyl chloride was added by drops. The solution was warmed up to room temperature and condensed by evaporation under reduced pressure. The residual oily condensate thus obtained was admixed with 2N sodium hydroxide solution (30 ml.) and stirred at room temperature. After the deacetylation reaction was completed, acidification of the solution with hydrochloric acid gave a precipitate which was subjected to decolorization with active charcoal and then recrystallized from aqueous acetone to give colorless, needle-like crystals (1.4 g.) of 3',5'-dichloro-2,2'-dihydroxybenzanilide. Yield: 49%. The melting point of the product is 222-223 C.

Reference： [1]Patent: US4032635,1977,A

46
[ 527-62-8 ]
[ 1885-14-9 ]
[ 466679-94-7 ]

Yield	Reaction Conditions	Operation in experiment
10.9 mg (26%)		Example 13 : (3,5-Dichloro-2-hydroxy-phenyl)-carbamic acid phenyl ester According to method F 2-amino-4,6-dichloro-phenol (25 mg, 1 eq) and phenylchloroformate (23 muL, 1 eq) gave 10.9 mg (26 %) of the title compound as a white solid. NMR-1H (DMSO-d6) delta = 7.43 (m, 2 H), 7.25 (m, 2H), 7.5 (s, 2H) NMR-13C (DMSO-d6) delta = 109.1, 118.8, 121.4, 128.2, 129.4, 132.6, 153.2, 157.3
10.9 mg (26%)		Example 13 : (3,5-Dichloro-2-hydroxy-phenyl)-carbamic acid phenyl ester According to method F 2-amino-4,6-dichloro-phenol (25 mg, 1 eq) and phenylchloroformate (23 muL, 1 eq) gave 10.9 mg (26 %) of the title compound as a white solid. NMR-1H (DMSO-d6) delta = 7.43 (m, 2 H), 7.25 (m, 2H), 7.5 (s, 2H) NMR-13C (DMSO-d6) delta= 109.1, 118.8, 121.4, 128.2, 129.4, 132.6, 153.2, 157.3

Reference： [1]Patent: EP1402887,2004,A1
[2]Patent: EP1402888,2004,A1

47
[ 527-62-8 ]
[ 50-00-0 ]
[ 1022250-47-0 ]

Yield	Reaction Conditions	Operation in experiment
64%		To a suspension of 2-amino-4, 6-dichlorophenol (25.0 g, 140 mmol) in acetonitrile (300 mL) were added formaldehyde (36-38% solution in water; 110 mL) , sodium cyanoborohydride (26.1 g, 415 mmol) and acetic acid (6.0 mL) . The mixture was stirred at 00C for 2 h. The mixture was diluted with saturated aqueous sodium hydrogen carbonate solution (400 mL) , concentrated in vacuo, and extracted with ethyl acetate (300 mL X 3) . The combined organic layer was washed with brine, dried over anhydrous magnesium sulfate, filtered and concentrated in vacuo. The residue was purified by flash column chromatography on silica gel eluting with a 5-20% ethyl acetate/n-hexane gradient mixture. The filtrate was concentrated in vacuo to give the solid, which was recrystallized from diisopropyl ether- n-hexane to give the title compound (18.5 g, 89.7 mmol, 64%) as colorless crystals.1H NMR (CDCl3) delta 2.67 (s, 6H), 6.60 (brs, IH), 6.98 (d, J = 2.7 Hz, IH), 7.09 (d, J = 2.7 Hz, IH). MS Calcd. : 205; MS Found: 206 (M+H) .
55.16%	With sodium cyanoborohydride; acetic acid; In water; acetonitrile; at 20℃; for 12h;Cooling with ice;	A solution of 0.4 g of <strong>[527-62-8]2-amino-4,6-dichlorophenol</strong> was dissolved in 20 ml of acetonitrile, ice bath stirring, 10 ml of a formaldehyde aqueous solution and 0.7 g of NaBH3CN were added, acetic acid 2ml, the reaction was allowed to proceed at room temperature for 12 hours. Acetonitrile was distilled off under reduced pressure, and the mixture was dispersed with ethyl acetate and washed with a saturated aqueous solution of sodium hydrogencarbonate, the organic layer was dried, column chromatography, petroleum ether: ethyl acetate = 25: 1 to 20: 1, to obtain the product 2-dimethylamino-4,6-dichlorophenol 257mg, yield 55.16%.

Reference： [1]Patent: WO2008/51533,2008,A2 .Location in patent: Page/Page column 80
[2]Patent: CN105985288,2016,A .Location in patent: Paragraph 0097; 0098; 0099

48
[ 527-62-8 ]
[ 28621-54-7 ]
[ 1155876-12-2 ]

Reference： [1]Australian Journal of Chemistry,2008,vol. 61,p. 785 - 796

49
[ 527-62-8 ]
[ 28621-53-6 ]
[ 1155876-11-1 ]

Reference： [1]Australian Journal of Chemistry,2008,vol. 61,p. 785 - 796

50
[ 527-62-8 ]
[ 1060757-29-0 ]
5-(4-trifluoromethylphenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid (3,5-dichloro-2-hydroxyphenyl)amide [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2008,p. 3709 - 3713

51
[ 527-62-8 ]
[ 1985-12-2 ]
[ 1253107-76-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 6067 - 6071

52
[ 527-62-8 ]
[ 1267064-00-5 ]

Reference： [1]European Journal of Medicinal Chemistry,2011,vol. 46,p. 3078 - 3084
[2]Medicinal Chemistry Research,2013,vol. 22,p. 5814 - 5822

53
[ 527-62-8 ]
6,8-dichloro[1,2,4]triazolo[3,4-b][1,3]benzoxazole-3(2H)-thione [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2011,vol. 46,p. 3078 - 3084

54
[ 527-62-8 ]
ethyl [(6,8-dichloro[1,2,4]triazolo[3,4-b][1,3]benzoxazol-3-yl)sulfanyl]acetate [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2011,vol. 46,p. 3078 - 3084

55
[ 527-62-8 ]
6,8-dichloro-2-[(4-nitrophenyl)amino]methyl}[1,2,4]triazolo[3,4-b][1,3]benzoxazole-3(2H)-thione [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2011,vol. 46,p. 3078 - 3084

56
[ 527-62-8 ]
[ 219963-60-7 ]
[ 1331830-34-2 ]

Yield	Reaction Conditions	Operation in experiment
96%	With pyridine; In dichloromethane; at 0 - 20℃;Inert atmosphere;	A solution of 3-(4-trichloroacetylpiperazin-1-yl)-4-methoxybenzenesulfonyl chloride (3) (512 mg, 1.17 mmol) in dry dichloromethane (15 ml) was added dropwise to a mixture of <strong>[527-62-8]2-amino-4,6-dichlorophenol</strong> (276 mg, 1.55 mmol) in dry dichloromethane (5 ml) and dry pyridine (0.1 ml) at 0 C under nitrogen atmosphere. After stirring overnight at room temperature, the reaction mixture was washed with 1 M hydrochloric acid (2 ml), water (2 × 15 ml) and brine 10 (ml), and dried over anhydrous magnesium sulfate. The solvent was evaporated under reduced pressure, and the product was purified by silica gel column chromatography using 1% methanol in methylene chloride as eluent to afford the compound (4) as a brown solid (655 mg, 96%). 1H NMR (CDCl3, 400 MHz): 7.82-7.78 (1H, m), 7.59-7.55 (1H, d, J = 5.6), 7.43 (2H, m), 7.06 (1H, m), 6.94-6.90 (1H, d, J=), 5.32 (1H, s), 4.04-4.02 (4H, m), 3.94 (s, 3H), 3.11 (4H, m). HRMS calculated (FAB+): C19H18Cl5N3O5S, 574.9410, Observed, 574.9400

Reference： [1]Bioorganic and Medicinal Chemistry,2011,vol. 19,p. 5255 - 5259

57
[ 527-62-8 ]
[ 1395499-28-1 ]
[ 1395499-23-6 ]

Reference： [1]Journal of the Indian Chemical Society,2012,vol. 89,p. 789 - 795

58
[ 527-62-8 ]
[ 119072-55-8 ]
[ 1427468-73-2 ]

Reference： [1]Journal of Organic Chemistry,2013,vol. 78,p. 3009 - 3020

59
[ 527-62-8 ]
[ 131747-68-7 ]
5-((3,5-dichloro-2-hydroxyphenyl)amino)methyl-2-cyanopyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
53%	With sodium cyanoborohydride; acetic acid; In methanol; at 60℃;	Compound 21C (1 g, 7.57 mmol),2-Amino-4,6-dichlorophenol and acetic acid (10 drops) were dissolved in 30 mL of methanol.Sodium cyanoborohydride (2.38 g, 37.8 mmol) was added at room temperature with stirring.The reaction solution was stirred at 60 C overnight, and after cooling to room temperature, 100 mL of water was added.The precipitate is precipitated and filtered to obtain the target crude product.The crude product was isolated by reverse phase column chromatography to afford pale yellow compound 21 (1.2 g, 53% yield)

Reference： [1]Patent: CN104045552,2019,B .Location in patent: Paragraph 0278; 0279; 0284; 0285

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H311	Toxic in contact with skin
H312	Harmful in contact with skin
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H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
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H332	Harmful if inhaled
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H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
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[ CAS No. 527-62-8 ]

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[ 527-62-8 ] Synthesis Path-Upstream 1~6

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