[ CAS No. 1736-85-2 ] {[proInfo.proName]}

Name: 1736-85-2|2-Fluoro-1,3-dimethyl-5-nitrobenzene|97%
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Quality Control of [ 1736-85-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1736-85-2 ]

SDS Specification

Alternatived Products of [ 1736-85-2 ]

Product Details of [ 1736-85-2 ]

CAS No. :	1736-85-2	MDL No. :	MFCD22055006
Formula :	C₈H₈FNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VJEBIHTVWPSCEM-UHFFFAOYSA-N
M.W :	169.15	Pubchem ID :	11367232
Synonyms :

Calculated chemistry of [ 1736-85-2 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.15
TPSA :	45.82 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.77
Log Po/w (MLOGP) :	2.77
Log Po/w (SILICOS-IT) :	1.0
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.257 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.109 mg/ml ; 0.000645 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.253 mg/ml ; 0.00149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Safety of [ 1736-85-2 ]

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

Application In Synthesis of [ 1736-85-2 ]

* 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 [ 1736-85-2 ]
Downstream synthetic route of [ 1736-85-2 ]

[ 1736-85-2 ] Synthesis Path-Upstream 1~3

1
[ 156740-78-2 ]
[ 1736-85-2 ]

Reference： [1] Chemistry of Materials, 2015, vol. 27, # 5, p. 1772 - 1779
[2] Chemical Communications, 2013, vol. 49, # 21, p. 2151 - 2153

2
[ 2423-71-4 ]
[ 1736-85-2 ]

Reference： [1] Chemical Communications, 2013, vol. 49, # 21, p. 2151 - 2153
[2] Chemistry of Materials, 2015, vol. 27, # 5, p. 1772 - 1779

3
[ 443-88-9 ]
[ 1736-85-2 ]

Reference： [1] Journal of the Chemical Society, 1963, p. 5554 - 5556

[ 1736-85-2 ] Synthesis Path-Downstream 1~69

1
[ 443-88-9 ]
[ 1736-85-2 ]

Reference： [1]Journal of the Chemical Society,1963,p. 5554 - 5556

2
[ 1736-85-2 ]
[ 1840-27-3 ]

Reference： [1]Journal of the Chemical Society,1963,p. 5554 - 5556

3
5-hydroxy-3-isopropyl-1H-indazole [ No CAS ]
[ 1736-85-2 ]
5-(2,6-dimethyl-4-nitrophenoxy)-3-isopropyl-1H-indazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In water; dimethyl sulfoxide;	EXAMPLE XVIII 5-(2,6-Dimethyl-4-nitrophenoxy)-3-isopropyl-1H-indazole 86 mg (0.624 mmol) of potassium carbonate are added to a solution of 110 mg (0.624 mmol) of 5-hydroxy-3-isopropyl-1H-indazole in 5 ml of DMSO and the mixture is stirred for 1 h. After addition of 106 mg (0.624 mmol) of <strong>[1736-85-2]4-fluoro-3,5-dimethylnitrobenzene</strong> in portions, the mixture is then firstly stirred at room temperature for 2 h, then at 100 C. for 3 h. After cooling to room temperature, the mixture is added to 10 ml of water and the aqueous phase is extracted 3* with ethyl acetate. The combined organic extracts are washed with water and satd NaCl soln, dried over sodium sulphate and concentrated in vacuo. By purification of the resulting residue on silica gel (cyclohexane/ethyl acetate 3:1), 84 mg (41%) of 5-(2,6-dimethyl-4-nitrophenoxy)-3-isopropyl-1H-indazole are obtained. 200 MHz 1H-NMR (DMSO): 1.26, d, 6H; 2.19, s, 6H; 3.22, sept., 1H; 6.89, d, 1H; 6.98, dd, 1H; 7.46, d, 1H; 8.13, s, 2H; 12.58, s, broad, 1H.

Reference： [1]Patent: US2002/193610,2002,A1

6
[ 1953-54-4 ]
[ 1736-85-2 ]
5-(2,6-dimethyl-4-nitro-phenoxy)-1<i>H</i>-indole [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1835 - 1840

7
[ 1125-40-2 ]
[ 1736-85-2 ]
5-(2,6-dimethyl-4-nitro-phenoxy)-3-methyl-1<i>H</i>-indole [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1835 - 1840

8
[ 1736-85-2 ]
[ 361436-24-0 ]
[ 361435-65-6 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In water; dimethyl sulfoxide; ethyl acetate;	EXAMPLE XIV 3-Isopropyl-5-(4-nitro-2,6-dimethyl-phenoxy)- 1H-indole 11.44 g (58.76 mmol) of 5-hydroxy-3-isopropyl-indole are dissolved in 350 ml of DMSO, 8.93 g (64.63 mmol) of potassium carbonate in solid form are introduced and subsequently 9.94 g (58.76 mmol) of <strong>[1736-85-2]3,5-dimethyl-4-fluoronitrobenzene</strong> are added. The reaction solution is stirred for 2 hours at 100 C. under argon. Afterwards it is cooled to room temperature, 100 ml of ethyl acetate and 600 ml of H2O are added; ethyl acetate is separated off after phase separation and the aqueous phase is reextracted twice with ethyl acetate. The combined organic phases are washed twice with sodium chloride solution, dried over sodium sulphate, filtered and concentrated to dryness. The residue is purified by chromatography on silica gel by means of cyclohexane/ethyl acetate (10:1).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1835 - 1840
[2]Patent: US2003/78288,2003,A1

9
[ 1736-85-2 ]
[ 404919-04-6 ]
[ 404919-08-0 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In dimethyl sulfoxide;	EXAMPLE XX 5-(2,6-Dimethyl-4-nitrophenoxy)-3-pentyl-1H-indazole Analogously to the procedure of Example XVIII, starting from 246 mg (1.204 mmol) of 5-hydroxy-3-pentyl-1H-indazole, 166 mg (1.204 mmol) of potassium carbonate and 204 mg (1.204 mmol) of <strong>[1736-85-2]4-fluoro-3,5-dimethylnitrobenzene</strong> in 5 ml of DMSO, 200 mg (47%) of 5-(2,6-dimethyl-4-nitrophenoxy)-3-pentyl-1H-indazole are obtained. 200 MHz 1H-NMR (DMSO): 0.79, t, 3H; 1.23, m, 4H; 1.61, m, 2H; 2.19, s, 6H; 2.75, t, 2H; 6.81, d, 1H; 7.03, dd, 1H; 7.46, d, 1H; 8.12, s, 2H; 12.62, s, broad, 1H.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1835 - 1840
[2]Patent: US2002/193610,2002,A1

10
[ 1736-85-2 ]
[ 482308-12-3 ]

Yield	Reaction Conditions	Operation in experiment
		IV-7. 4-(4-amino-2,6-dimethylphenyl)-3-morpholinone starting from <strong>[1736-85-2]2-fluoro-1,3-dimethyl-5-nitrobenzene</strong> (Bartoli et al., J. Org. Chem. 1975, 40, 872): MS (ESI): m/z (%)=221 (M+H, 100); HPLC (method 4): rt=0.77 min.
		IV-7. 4-(4-Amino-2,6-dimethylphenyl)-3-morpholinone starting from <strong>[1736-85-2]2-fluoro-1,3-dimethyl-5-nitrobenzene</strong> (Bartoli et al., J. Org. Chem. 1975, 40, 872): MS (ESI): m/z (%)=221 (M+H, 100);

Reference： [1]Patent: US2003/153610,2003,A1
[2]Patent: US2008/306070,2008,A1

11
5-hydroxy-3-propyl-1H-indazole [ No CAS ]
[ 1736-85-2 ]
5-(2,6-dimethyl-4-nitrophenoxy)-3-propyl-1H-indazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In dimethyl sulfoxide;	EXAMPLE XXI 5-(2,6-Dimethyl-4-nitrophenoxy)-3-propyl-1H-indazole Analogously to the procedure of Example XVIII, starting from 150 mg (0.851 mmol) of 5-hydroxy-3-propyl-1H-indazole with 118 mg (0.851 mmol) of potassium carbonate and 144 mg (0.851 mmol) of <strong>[1736-85-2]4-fluoro-3,5-dimethylnitrobenzene</strong> in 5 ml of DMSO, 209 mg (75%) of 5-(2,6-dimethyl-4-nitrophenoxy)-3-propyl-1H-indazole are obtained. 200 MHz 1H-NMR (DMSO): 0.89, t, 3H; 1.65, sext., 2H; 2.19, s, 6H; 2.74, t, 2H; 6.85, d, 1H; 7.01, dd, 1H; 7.46, d, 1H; 8.16, s, 2H; 12.63, s, broad, 1H.

Reference： [1]Patent: US2002/193610,2002,A1

12
[ 13466-43-8 ]
[ 1736-85-2 ]
[ 1093183-62-0 ]

Yield	Reaction Conditions	Operation in experiment
46%	With potassium carbonate; In dimethyl sulfoxide; at 120℃; for 4.5h;Product distribution / selectivity;	Alternative Synthesis:150 g (750 mmol) of 3-bromopyridin-2(1H)-one (O. S. Tee, M. Pavent, J. Am. Chem. Soc. 1982, 104, 4142-4146.) and 207 g (1.50 mol) of potassium carbonate are dissolved in 2.9 l of dimethyl sulphoxide and heated to 120 C. At this temperature, a solution of 317 g (750 mmol) of 1-fluoro-2,5-dimethyl-4-nitrobenzene in 700 ml of dimethyl sulphoxide is added dropwise over a period of 60 min, and the mixture is stirred at 120 C. for 3.5 h. After cooling, the reaction solution is stirred into a water/hydrochloric acid mixture. The mixture is extracted with ethyl acetate, the phases are separated and the aqueous phase is once more extracted with ethyl acetate. The combined organic phases are then washed with water. The phases are separated, and the organic phase is dried over sodium sulphate. After concentration under reduced pressure, the residue is purified by chromatography on silica gel (dichloromethane, then ethyl acetate/dichloromethane 1:20). The product-containing fractions are combined, the solvents are removed and the residue is triturated with diethyl ether. This gives 112 g (46% of theory) of the desired compound.1H-NMR (400 MHz, DMSO-d6, delta/ppm): delta=8.19 (s, 2H), 8.14 (dd, 1H), 7.62 (dd, 1H), 6.43 (t, 1H), 2.11 (s, 6H).HPLC (method 13): Rt=1.59 min.MS (ESIpos, m/z): 323 (M+H)+.
75.2 g	With potassium carbonate; In dimethyl sulfoxide; at 120℃; for 3.5h;	Example 15 Preparation of 3-bromo-1-(2,6-dimethyl-4-nitrophenyl)pyridin-2(1H)-one 223 g (38% strength, 0.5 mol) of <strong>[1736-85-2]2-fluoro-1,3-dimethyl-5-nitrobenzene</strong> and 138 g (1.0 mol) of potassium carbonate were introduced as initial charge in 1.95 l of DMSO and heated to 120 C. At this temperature, a solution of 100 g (87% purity, 0.5 mol) of 3-bromopyridone in DMSO was added dropwise. The reaction mixture was stirred for 3.5 h at 120 C., cooled to RT, stirred into water, rendered slightly acidic with hydrochloric acid and extracted with ethyl acetate. The aqueous phase was extracted again with ethyl acetate, and the combined organic phases were washed with water, dried over sodium sulphate, filtered and evaporated to dryness on a rotary evaporator. The crude product was purified over silica gel with dichloromethane then ethyl acetate/dichloromethane=1:20. The isolated product was stirred into diethyl ether/petroleum ether=1:1.5, filtered off with suction and washed with petroleum ether. This gave 75.2 g (47%) of the desired product.[0153] HPLC (method 3): Rt=4.17 min. [0154] 1H NMR (400 MHz, DMSO-d6): delta [ppm]=2.10 (s, 6H), 6.41 (t, 1H), 7.63 (dd, 1H), 8.14 (dd, 1H), 8.18 (s, 2H). [0155] MS (ES+): [M+H]+ 323 or 325

Reference： [1]Patent: US2010/184740,2010,A1 .Location in patent: Page/Page column 41
[2]Patent: US2013/116443,2013,A1 .Location in patent: Paragraph 0151; 0152; 0153; 0154; 0155

13
[ 20928-63-6 ]
[ 1736-85-2 ]
[ 1093655-74-3 ]

Yield	Reaction Conditions	Operation in experiment
52%		Example 69A1-(2,6-Dimethyl-4-nitrophenyl)-3-methoxypyridin-2(1H)-one At 0 C., 452 mg (4.03 mmol) of potassium tert-butoxide are added to 336 mg (2.69 mmol) of 3-methoxypyridinone in 10 ml of DMF, and the mixture is stirred at room temperature for 30 min. 500 mg (2.96 mmol) of 1-fluoro-2,5-dimethyl-4-nitrobenzene are added, and the mixture is stirred at 80 C. After 22 h, the mixture is heated at 120 C. and stirred for a further 20 h. The mixture is then cooled and added to 100 ml of water and 15 ml of saturated aqueous sodium chloride solution. The mixture is extracted three times with in each case 300 ml of ethyl acetate, and the combined organic phases are dried over sodium sulphate. After filtration, the solvents are removed under reduced pressure and the residue is purified by chromatography on silica gel (cyclohexane/ethyl acetate 1:1). This gives 383 mg (52% of theory) of the desired compound.1H-NMR (300 MHz, DMSO-d6, S/ppm): delta=8.16 (s, 2H), 7.04 (dd, 1H), 6.97 (dd, 1H), 6.38 (dd, 1H), 3.77 (s, 3H), 2.08 (s, 6H).HPLC (method 1): Rt=2.84 min.MS (DCI, m/z): 275 (M+H)+.

Reference： [1]Patent: US2010/184740,2010,A1 .Location in patent: Page/Page column 45

14
[ 156740-78-2 ]
[ 1736-85-2 ]

Reference： [1]Chemistry of Materials,2015,vol. 27,p. 1772 - 1779
[2]Chemical Communications,2013,vol. 49,p. 2151 - 2153

15
[ 2423-71-4 ]
[ 1736-85-2 ]

Reference： [1]Chemical Communications,2013,vol. 49,p. 2151 - 2153
[2]Chemistry of Materials,2015,vol. 27,p. 1772 - 1779

16
[ 1736-85-2 ]
C₂₅H₂₈F₃N₃O₂ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 3051 - 3058

17
[ 1736-85-2 ]
[ 1393125-32-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 3051 - 3058

18
[ 1736-85-2 ]
[ 1393122-96-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 3051 - 3058

19
[ 1736-85-2 ]
C₂₈H₃₃F₃N₄O₃ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 3051 - 3058

20
[ 1736-85-2 ]
C₂₃H₂₄F₃N₃O₂ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 3051 - 3058

21
[ 1736-85-2 ]
[ 52222-73-8 ]
C₁₂H₁₀F₃N₃O₂ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 3051 - 3058

22
[ 1736-85-2 ]
[ 123-31-9 ]
3,5-dimethyl-4-(4'-hydroxyphenoxy)nitrobenzene [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2013,vol. 4,p. 937 - 941

23
[ 1736-85-2 ]
4-(4-amino-2,6-dimethylphenoxy)phenol [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2013,vol. 4,p. 937 - 941

24
[ 1736-85-2 ]
4-{4-(3-methoxybenzoylamino)-2,6-dimethylphenoxy}phenol [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2013,vol. 4,p. 937 - 941

25
[ 1736-85-2 ]
C₂₀H₁₈N₂ [ No CAS ]

Reference： [1]Chemistry of Materials,2015,vol. 27,p. 1772 - 1779

26
[ 1736-85-2 ]
C₂₀H₁₆IN [ No CAS ]

Reference： [1]Chemistry of Materials,2015,vol. 27,p. 1772 - 1779

27
[ 1736-85-2 ]
C₄₀H₃₂N₂ [ No CAS ]

Reference： [1]Chemistry of Materials,2015,vol. 27,p. 1772 - 1779

28
[ 1736-85-2 ]
C₂₂H₁₆F₆N₂ [ No CAS ]

Reference： [1]Chemistry of Materials,2015,vol. 27,p. 1772 - 1779

29
[ 1736-85-2 ]
C₂₂H₁₆F₆N₂ [ No CAS ]

Reference： [1]Chemistry of Materials,2015,vol. 27,p. 1772 - 1779

30
[ 1736-85-2 ]
C₄₄H₂₈F₁₂N₂ [ No CAS ]

Reference： [1]Chemistry of Materials,2015,vol. 27,p. 1772 - 1779
[2]Chemistry of Materials,2015,vol. 27,p. 1772 - 1779

31
[ 1736-85-2 ]
C₂₂H₂₂N₂O₂ [ No CAS ]

Reference： [1]Chemistry of Materials,2015,vol. 27,p. 1772 - 1779

32
[ 1736-85-2 ]
C₂₂H₁₄F₆IN [ No CAS ]

Reference： [1]Chemistry of Materials,2015,vol. 27,p. 1772 - 1779

33
[ 1736-85-2 ]
C₂₂H₁₄F₆IN [ No CAS ]

Reference： [1]Chemistry of Materials,2015,vol. 27,p. 1772 - 1779

34
[ 1736-85-2 ]
C₂₂H₂₀INO₂ [ No CAS ]

Reference： [1]Chemistry of Materials,2015,vol. 27,p. 1772 - 1779

35
[ 1736-85-2 ]
C₂₇H₂₄BF₆NO₂ [ No CAS ]

Reference： [1]Chemistry of Materials,2015,vol. 27,p. 1772 - 1779

36
[ 1736-85-2 ]
C₂₇H₂₄BF₆NO₂ [ No CAS ]

Reference： [1]Chemistry of Materials,2015,vol. 27,p. 1772 - 1779

37
[ 1736-85-2 ]
C₂₇H₃₀BNO₄ [ No CAS ]

Reference： [1]Chemistry of Materials,2015,vol. 27,p. 1772 - 1779

38
[ 1736-85-2 ]
C₄₄H₂₈F₁₂N₂ [ No CAS ]

Reference： [1]Chemistry of Materials,2015,vol. 27,p. 1772 - 1779
[2]Chemistry of Materials,2015,vol. 27,p. 1772 - 1779

39
[ 1736-85-2 ]
C₄₄H₄₀N₂O₄ [ No CAS ]

Reference： [1]Chemistry of Materials,2015,vol. 27,p. 1772 - 1779
[2]Chemistry of Materials,2015,vol. 27,p. 1772 - 1779

40
[ 1736-85-2 ]
[ 1355001-50-1 ]
C₂₂H₁₄F₆N₂O₂ [ No CAS ]

Reference： [1]Chemistry of Materials,2015,vol. 27,p. 1772 - 1779

41
[ 1736-85-2 ]
2,7-ditrifluoromethylcarbazole [ No CAS ]
C₂₂H₁₄F₆N₂O₂ [ No CAS ]

Reference： [1]Chemistry of Materials,2015,vol. 27,p. 1772 - 1779

42
[ 61822-18-2 ]
[ 1736-85-2 ]
C₂₂H₂₀N₂O₄ [ No CAS ]

Reference： [1]Chemistry of Materials,2015,vol. 27,p. 1772 - 1779

43
[ 1736-85-2 ]
[ 86-74-8 ]
C₂₀H₁₆N₂O₂ [ No CAS ]

Reference： [1]Chemistry of Materials,2015,vol. 27,p. 1772 - 1779

44
[ 1736-85-2 ]
5-(4-amino-2,6-dimethylphenoxy)-3-isopropyl-1H-indazole [ No CAS ]

Reference： [1]Patent: US2002/193610,2002,A1

45
[ 1736-85-2 ]
5-(4-amino-2,6-dimethylphenoxy)-3-propyl-1H-indazole [ No CAS ]

Reference： [1]Patent: US2002/193610,2002,A1

46
[ 1736-85-2 ]
ethyl ({3,5-dimethyl-4-[(3-propyl-1H-indazol-5-yl)oxy]phenyl}amino)(oxo)acetate [ No CAS ]

Reference： [1]Patent: US2002/193610,2002,A1

47
[ 1736-85-2 ]
1-tert-butoxycarbonyl-5-(4-amino-2,6-dimethylphenoxy)-3-pentylindazole [ No CAS ]

Reference： [1]Patent: US2002/193610,2002,A1
[2]Patent: US2002/193610,2002,A1

48
[ 1736-85-2 ]
ethyl [5-(4-[ethoxy(oxo)acetyl]amino}-2,6-dimethylphenoxy)-3-isopropyl-1H-indazol-1-yl](oxo)acetate [ No CAS ]

Reference： [1]Patent: US2002/193610,2002,A1

49
[ 1736-85-2 ]
ethyl [5-(4-[ethoxy(oxo)acetyl]amino}-2,6-dimethylphenoxy)-3-propyl-1H-indazol-1-yl](oxo)acetate [ No CAS ]

Reference： [1]Patent: US2002/193610,2002,A1

50
[ 1736-85-2 ]
ethyl ({3,5-dimethyl-4-[(1-tert-butoxycarbonyl-3-pentylindazol-5-yl)oxy]phenyl}-amino)(oxo)acetate [ No CAS ]

Reference： [1]Patent: US2002/193610,2002,A1
[2]Patent: US2002/193610,2002,A1

51
[ 1736-85-2 ]
[ 404919-19-3 ]

Reference： [1]Patent: US2002/193610,2002,A1

52
[ 1736-85-2 ]
[ 404919-15-9 ]

Reference： [1]Patent: US2002/193610,2002,A1

53
[ 1736-85-2 ]
[ 404919-26-2 ]

Reference： [1]Patent: US2002/193610,2002,A1

54
[ 1736-85-2 ]
[ 404919-10-4 ]

Reference： [1]Patent: US2002/193610,2002,A1

55
[ 1736-85-2 ]
[ 404919-14-8 ]

Reference： [1]Patent: US2002/193610,2002,A1

56
[ 1736-85-2 ]
ethyl ({3,5-dimethyl-4-[(3-pentyl-1H-indazol-5-yl)oxy]phenyl}amino)(oxo)acetate [ No CAS ]

Reference： [1]Patent: US2002/193610,2002,A1
[2]Patent: US2002/193610,2002,A1

57
[ 1736-85-2 ]
[ 439612-12-1 ]

Reference： [1]Patent: US2003/78288,2003,A1

58
[ 1736-85-2 ]
[ 439612-11-0 ]

Reference： [1]Patent: US2003/78288,2003,A1

59
[ 1736-85-2 ]
[ 439612-10-9 ]

Reference： [1]Patent: US2003/78288,2003,A1

60
[ 1736-85-2 ]
[ 439612-15-4 ]

Reference： [1]Patent: US2003/78288,2003,A1

61
[ 1736-85-2 ]
[ 361435-56-5 ]

Reference： [1]Patent: US2003/78288,2003,A1

62
[ 1736-85-2 ]
[ 57260-71-6 ]
tert-butyl 4-(2,6-dimethyl-4-nitrophenyl)piperazine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
13%	With potassium carbonate; In dimethyl sulfoxide; for 16h;	To a stirred solution of 723 <strong>[1736-85-2]2-fluoro-1,3-dimethyl-5-nitrobenzene</strong> (1.43 g, 8.45 mmol, 1 eq) and 63 tert-butyl piperazine-1-carboxylate (1.73 mL, 9.29 mmol, 1.1 eq) in 95 DMSO (20 mL) was added 64 K2CO3 (3.5 g, 25.36 mmol, 3.0 eq). Reaction mixture was stirred at 150 C. for 16 h. Progress of reaction was monitored by LCMS. After consumption of starting material, ice cold water poured to the reaction mixture. The formation of precipitates was observed which was filtered to afford the desired compound, 724 tert-butyl 4-(2,6-dimethyl-4-nitrophenyl)piperazine-1-carboxylate (370 mg, 13%) as yellow solid. (0723) LCMS: 336.2 [M+1]+

Reference： [1]Patent: US2019/106436,2019,A1 .Location in patent: Paragraph 0721-0723

63
[ 1736-85-2 ]
(5-amino-2-(4-(tert-butoxycarbonyl)piperazin-1-yl)-3-methylphenyl)methyl [ No CAS ]

Reference： [1]Patent: US2019/106436,2019,A1

64
[ 1736-85-2 ]
tert-butyl 4-(4-((3-(2,6-dichlorophenyl)-4-oxo-3,4-dihydro-2H-pyrimido[5,4-e][1,3]oxazin-7-yl)amino)-2,6-dimethylphenyl)piperazine-1-carboxylate [ No CAS ]

Reference： [1]Patent: US2019/106436,2019,A1

65
[ 828-27-3 ]
[ 1736-85-2 ]
1,3-dimethyl-5-nitro-2-(4-(trifluoromethoxy)phenoxy)benzene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	With potassium carbonate; In N,N-dimethyl-formamide; at 110℃; for 24h;Inert atmosphere;	2-Fluoro-1, 3-methyl-5-nitrobenzene (10.0 g, 59.2 mmol) , p-trifluoromethoxyphenol (15.8 g, 88.7 mmol) and potassium carbonate (12.2 g, 88.7 mmol) were added into a 250 mL round-bottomed flask, and then N, N-dimethylformamide (100 mL) was added, the mixture was heated to 110 quickly and stirred for 24 hours under N 2. To the mixture was added ice-water (100 mL) , the resulting mixture was extracted with ethyl acetate (60 mL x 3) , the organic layers were washed with saturated aqueous sodium bicarbonate solution (50 mL x 3) , and then the organic layers were combined and dried over anhydrous magnesium sulfate, and then filtered, the filtrate was concentrated using a rotary evaporator to give a yellow oil (14.4 g, 75%) . LC-MS: (M+1) m/z = 328.2.

Reference： [1]Patent: WO2019/210837,2019,A1 .Location in patent: Paragraph 00170

66
[ 1736-85-2 ]
[ 875774-70-2 ]

Reference： [1]Patent: WO2019/210837,2019,A1

67
[ 1736-85-2 ]
2-ethyl-3,5,7-trimethyl-6-(4-(trifluoromethoxy)phenoxy)quinolin-4-ol [ No CAS ]

Reference： [1]Patent: WO2019/210837,2019,A1

68
[ 1736-85-2 ]
2-ethyl-3,5,7-trimethyl-6-(4-(trifluoromethoxy)phenoxy)quinolin-4-yl (2-methoxyethyl) carbonate [ No CAS ]

Reference： [1]Patent: WO2019/210837,2019,A1

69
[ 62257-16-3 ]
[ 1736-85-2 ]
5-(2,6-dimethyl-4-nitrophenoxy)-2-fluoroaniline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
95%	With potassium carbonate; In dimethyl sulfoxide; at 90℃; for 2h;	To <strong>[62257-16-3]3-amino-4-fluorophenol</strong> (478 mg, 3.762 mmol) and 2-fluoro-1,3-dimethyl-5-nitrobenzene at room temperature(700mg, 4.138mmol) in DMSO (10ml) was added K2CO.'S. 3(. 1.559 g,11.28 mmol).Put the solution at 90CAfter stirring for 2 hours, the solution was extracted with ethyl acetate, washed with saturated sodium chloride, dried over anhydrous sodium sulfate, and the filtrate was concentrated under reduced pressure.The obtained residue was purified by silica gel column chromatography (eluent: petroleum ether/ethyl acetate = 7:1-6:1), and the resulting solutionConcentrate under reduced pressure to obtain 990 mg of yellow solid with a yield of 95%.

Reference： [1]Patent: CN112094248,2020,A .Location in patent: Paragraph 0182; 0185-0186

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H261	In contact with water releases flammable gas
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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
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
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H372	Causes damage to organs through prolonged or repeated exposure
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Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 1736-85-2 ] {[proInfo.proName]}

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[ 1736-85-2 ] Synthesis Path-Upstream 1~3

[ 1736-85-2 ] Synthesis Path-Downstream 1~69

Related Functional Groups of [ 1736-85-2 ]

Fluorinated Building Blocks

Aryls

Nitroes

Precautionary Statements-General

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[ 1736-85-2 ]