[ CAS No. 453565-55-4 ] {[proInfo.proName]}

Name: 453565-55-4|5-Fluoroisophthalonitrile|98%
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Quality Control of [ 453565-55-4 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 453565-55-4 ]

CAS No. :	453565-55-4	MDL No. :	MFCD05663831
Formula :	C₈H₃FN₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IJOYGTWYIUJJRU-UHFFFAOYSA-N
M.W :	146.12	Pubchem ID :	2783094
Synonyms :

Calculated chemistry of [ 453565-55-4 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.83
TPSA :	47.58 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 :	Yes
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.25 mg/ml ; 0.00852 mol/l
Class :	Soluble
Log S (Ali) :	-2.07
Solubility :	1.26 mg/ml ; 0.0086 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.218 mg/ml ; 0.00149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Safety of [ 453565-55-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 453565-55-4 ]

* 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 [ 453565-55-4 ]
Downstream synthetic route of [ 453565-55-4 ]

[ 453565-55-4 ] Synthesis Path-Upstream 1~3

1
[ 626-17-5 ]
[ 453565-55-4 ]

Reference： [1] Journal of Fluorine Chemistry, 2007, vol. 128, # 1, p. 29 - 33

2
[ 1435-51-4 ]
[ 544-92-3 ]
[ 453565-55-4 ]

Yield	Reaction Conditions	Operation in experiment
52%	for 16 h; Heating / reflux	A mixture of 3,5-dibromofluorobenzene (3Og, 120mmol) and copper (I) cyanide (42.1 g, 470mmol) in DMF (20OmL) was heated under reflux for 16h. The reaction mixture was then concentrated In vacuo and the residue was suspended in DCM (35OmL). The resulting brown precipitate was filtered through Arbocel^.(R). and the filtrate was evaporated under reduced pressure. The residue was partitioned between water (5OmL) and DCM (15OmL), and the organic layer was separated, dried over sodium sulfate and concentrated in vacuo to give a yellow solid. The solid was then dissolved in diethyl ether (40OmL), washed with water (2 x 5OmL), brine, dried over sodium sulfate and concentrated in vacuo to afford the title compound in 52percent yield, 9.2g. m.p. = 98-100 ⁰C. ¹H NMR (400MHz, CD₃OD) δ: 8.29 (m, 2H), 8.36 (m, 1 H).

Reference： [1] Patent: WO2006/67587, 2006, A2, . Location in patent: Page/Page column 33

3
[ 79-37-8 ]
[ 20330-80-7 ]
[ 453565-55-4 ]

Reference： [1] Patent: US2003/181334, 2003, A1,

[ 453565-55-4 ] Synthesis Path-Downstream 1~56

1
[ 453565-55-4 ]
1-(2,4-dimethoxy-benzyl)-5-ethyl-1,5-dihydro-imidazol-4-one [ No CAS ]
[ 886594-59-8 ]

Reference： [1]Organic Letters,2006,vol. 8,p. 1725 - 1727

2
[ 453565-55-4 ]
[ 32023-93-1 ]
5-(1,2,4-trimethyl-5-oxo-4,5-dihydro-1H-imidazol-4-yl)-isophthalonitrile [ No CAS ]

Reference： [1]Organic Letters,2006,vol. 8,p. 1725 - 1727

3
[ 453565-55-4 ]
1-[2-(tert-butyl-dimethyl-silanyloxy)-ethyl]-5-methyl-3-trifluoromethyl-1H-pyrazol-4-ol [ No CAS ]
[ 907178-94-3 ]

Reference： [1]Synlett,2006,p. 1404 - 1406

4
[ 453565-55-4 ]
[ 907178-89-6 ]
[ 907178-90-9 ]

Reference： [1]Synlett,2006,p. 1404 - 1406

5
[ 453565-55-4 ]
[ 110-91-8 ]
[ 943641-42-7 ]

Yield	Reaction Conditions	Operation in experiment
92%	In dimethyl sulfoxide; at 50℃;	5-Morpholinoisophthalonitrile.; A mixture of <strong>[453565-55-4]5-fluoroisophthalonitrile</strong> (1.00 g, 6.84 mmol, 1.0 eq.), morpholine (1192 mul, 13.69 mmol, 2.0 eq.), and DMSO (2.0 ml) was stirred overnight at 500C. The mixture was diluted with 2% aq. HCl (30 ml), the solid was separated by filtration, washed with 2% aq. HCl, water, and dried in HV to give pure target product (white solid, 1.35 g, 92% yield, 99% pure by LCMS - no mass observed). 1H-NMR (DMSO-d6) delta (ppm) 7.69 (s, 3H), 3.71 (m, 4H), 3.28 (m, 4H).

Reference： [1]Patent: WO2008/21388,2008,A1 .Location in patent: Page/Page column 162

6
[ 626-17-5 ]
[ 453565-55-4 ]

Reference： [1]Journal of Fluorine Chemistry,2007,vol. 128,p. 29 - 33

7
[ 453565-55-4 ]
5-(5-methyl-3-trifluoromethyl-1H-pyrazol-4-yloxy)-isophthalonitrile [ No CAS ]

Reference： [1]Synlett,2006,p. 1404 - 1406

8
[ 453565-55-4 ]
[ 907178-92-1 ]

Reference： [1]Synlett,2006,p. 1404 - 1406

9
[ 453565-55-4 ]
5-[3-cyclopropyl-1-(2-hydroxy-ethyl)-5-trifluoromethyl-1H-pyrazol-4-yloxy]-isophthalonitrile [ No CAS ]

Reference： [1]Synlett,2006,p. 1404 - 1406

10
[ 453565-55-4 ]
methanesulfonic acid 2-[4-(3,5-dicyano-phenoxy)-5-methyl-3-trifluoromethyl-pyrazol-1-yl]-ethyl ester [ No CAS ]

Reference： [1]Synlett,2006,p. 1404 - 1406

11
[ 453565-55-4 ]
methanesulfonic acid 2-[5-cyclopropyl-4-(3,5-dicyano-phenoxy)-3-trifluoromethyl-pyrazol-1-yl]-ethyl ester [ No CAS ]

Reference： [1]Synlett,2006,p. 1404 - 1406

12
[ 453565-55-4 ]
5-{5-cyclopropyl-1-[2-(tetrahydro-pyran-2-yloxy)-ethyl]-3-trifluoromethyl-1H-pyrazol-4-yloxy}-isophthalonitrile [ No CAS ]

Reference： [1]Synlett,2006,p. 1404 - 1406

13
[ 453565-55-4 ]
[ 886594-63-4 ]

Reference： [1]Organic Letters,2006,vol. 8,p. 1725 - 1727

14
[ 453565-55-4 ]
[ 886594-65-6 ]

Reference： [1]Organic Letters,2006,vol. 8,p. 1725 - 1727

15
[ 453565-55-4 ]
carbamic acid 5-(3,5-dicyano-phenoxy)-1,4-diethyl-1H-imidazol-2-ylmethyl ester [ No CAS ]

Reference： [1]Organic Letters,2006,vol. 8,p. 1725 - 1727

16
[ 453565-55-4 ]
5-(3,5-dicyano-phenoxy)-3-(2,4-dimethoxy-benzyl)-1,4-diethyl-3H-imidazol-1-ium; iodide [ No CAS ]

Reference： [1]Organic Letters,2006,vol. 8,p. 1725 - 1727

17
[ 453565-55-4 ]
[ 765302-48-5 ]
[ 1056987-18-8 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N-methylpyrrolidone (NMP); at 120℃; for 6h;	A solution of 5-fluoro-isophthalonitrile (0.3742 g), 6 (0.450 g, 2.55 mmol), K2CO3 (0.962 g, 6.96 mmol) and NMP (5 mL) was stirred and heated to 120 C. for 6 h. The reaction mixture was cooled to RT and diluted with H2O (25 mL) and twice extracted with EtOAc. The combined organic extracts were washed sequentially with water (6 times) and brine, dried (Na2SO4), filtered and concentrated in vacuo. The crude product was purified by SiO2 column chromatography eluting with a EtOAc/hexane gradient (100% to 75% hexane) to afford 115a.

Reference： [1]Patent: US2005/239881,2005,A1 .Location in patent: Page/Page column 30

18
[ 453565-55-4 ]
[ 765302-70-3 ]
C₁₆H₉ClN₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N-methylpyrrolidone (NMP); at 100℃; for 12h;	A solution of 40 (1.335 g, 6.22 mmol), 5-fluoro-isophthalonitrile (1.0 g, 6.84 mmol), K2CO3 (2.579 g, 18.66 mmol) and NMP (10 mL) was stirred and heated to 100 C. for 12 h. The reaction mixture was cooled to RT and diluted with H2O (50 mL) and twice extracted with EtOAc. The combined organic extracts were washed sequentially with water and brine, dried (Na2SO4), filtered and concentrated in vacuo to afford 108b

Reference： [1]Patent: US2005/239881,2005,A1 .Location in patent: Page/Page column 29

19
[ 1435-51-4 ]
[ 544-92-3 ]
[ 453565-55-4 ]

Yield	Reaction Conditions	Operation in experiment
52%	In N,N-dimethyl-formamide; for 16h;Heating / reflux;	A mixture of 3,5-dibromofluorobenzene (3Og, 120mmol) and copper (I) cyanide (42.1 g, 470mmol) in DMF (20OmL) was heated under reflux for 16h. The reaction mixture was then concentrated In vacuo and the residue was suspended in DCM (35OmL). The resulting brown precipitate was filtered through Arbocel and the filtrate was evaporated under reduced pressure. The residue was partitioned between water (5OmL) and DCM (15OmL), and the organic layer was separated, dried over sodium sulfate and concentrated in vacuo to give a yellow solid. The solid was then dissolved in diethyl ether (40OmL), washed with water (2 x 5OmL), brine, dried over sodium sulfate and concentrated in vacuo to afford the title compound in 52% yield, 9.2g. m.p. = 98-100 0C. 1H NMR (400MHz, CD3OD) delta: 8.29 (m, 2H), 8.36 (m, 1 H).

Reference： [1]Patent: WO2006/67587,2006,A2 .Location in patent: Page/Page column 33

20
[ 453565-55-4 ]
[ 620-24-6 ]
[ 548466-03-1 ]

Yield	Reaction Conditions	Operation in experiment
	In 1-methyl-pyrrolidin-2-one; 5,5-dimethyl-1,3-cyclohexadiene;	Example 14 To a solution of 3-hydroxybenzyl alcohol (0.125 g) in 1-methyl-2-pyrrolidinone under a nitrogen atmosphere was added sodium hydride (60% in oil, 92 mg) and xylene, and the mixture heated so that the xylene was distilled off. After cooling slightly, <strong>[453565-55-4]5-fluoroisophthalonitrile</strong> (0.274 g) was added and the mixture heated at 180 C. for 1 hour. The mixture was cooled to 20 C., diluted (ethyl acetate), washed (water) and the aqueous solution extracted (ethyl acetate). The combined extracts were dried over magnesium sulphate, evaporated and purified by dry column chromatography on silica (eluent dichloromethane) to give 1-(3,5-dicyanophenoxy)-3-(3,5-dicyanophenoxy)methylbenzene (Compound 88, 0.186 g), NMR 7.65 (1H, t); 7.57 (1H, t); 7.55 (1H, t); 7.46 (2H, d); 7.44 (2H, d); 7.36 (1H, bd); 7.15 (1H, t); 7.09 (1H, dd); 5.19 (2H, s).

Reference： [1]Patent: US2003/181334,2003,A1

21
[ 79-37-8 ]
[ 20330-80-7 ]
[ 453565-55-4 ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; In N,N-dimethyl-formamide; acetonitrile;	Reference Example 2 To a solution of dry N,N-dimethylformamide (12.3 g) in dry acetonitrile at -5 C. under a nitrogen atmosphere was added oxalyl chloride (19.7 g) over 10 minutes. After stirring for 15 minutes, 5-fluoroisophthalamide (12.4 g) was added in one portion and the mixture was stirred at 0 C. for 1.5 hour. Pyridine (24.6 g) was added dropwise over 5 minutes, and the mixture stirred at 0 C. for 2 hours then poured into aqueous hydrochloric acid (1M) and extracted (ether). The ether extract was washed (water), dried (magnesium sulphate) and concentrated to give 5-fluoroisophthalonitrile (9.13 g), NMR 7.80 (1H, t); 7.67 (2H, dd).

Reference： [1]Patent: US2003/181334,2003,A1

22
[ 453565-55-4 ]
[ 2415-09-0 ]
[ 548466-04-2 ]

Yield	Reaction Conditions	Operation in experiment
	In 1-methyl-pyrrolidin-2-one;	Example 15 To a solution of 1-(3-hydroxyphenyl)ethanol (69 mg) in 1-methyl-2-pyrrolidinone under a nitrogen atmosphere was added sodium hydride (60% in oil, 44 mg). The mixture was stirred at 20 C. for 10 minutes then <strong>[453565-55-4]5-fluoroisophthalonitrile</strong> (0.161 g) was added and the mixture heated at 100 C. for 0.5 hour then at 150 C. for a further 0.5 hour. The cooled mixture was diluted (ethyl acetate), washed (water), dried over magnesium sulphate, evaporated and purified by dry column chromatography on silica (eluent dichloromethane/isohexane) to yield 1-(3,5-dicyanophenoxy)-3-[1-(3,5-dicyanophenoxy)ethyl]benzene (Compound 89, 84 mg), NMR (300 MHz, CDCl3) 7.56 (1H, t); 7.45-7.38 (2H, m); 7.32 (2H, d); 7.24 (2H, d); 7.22-7.18 (1H, m); 6.98 (1H, t); 6.92 (1H, dd); 5.29 (1H, quartet); 1.66 (3H, d).

Reference： [1]Patent: US2003/181334,2003,A1

23
[ 453565-55-4 ]
[ 108-46-3 ]
5-[3-(3,5-dicyanophenoxy)phenoxy]isophthalonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In 1-methyl-pyrrolidin-2-one; 5,5-dimethyl-1,3-cyclohexadiene;	Example 16 To a solution of resorcinol (6.6 mmol) in N-methylpyrrolidin-2-one (8 ml) was added potassium carbonate (1.63 g) and xylene, and the mixture heated under a nitrogen atmosphere so that the xylene was distilled off. After cooling slightly, <strong>[453565-55-4]5-fluoroisophthalonitrile</strong> (13.6 mmol) was added and the mixture heated at 190 C. for 1.25 hours. The cooled mixture was poured into ice/water, extracted with ethyl acetate, washed (water), dried (magnesium sulphate), concentrated and purified by flash chromatography. Elution with a dichloromethane/i-hexane gave 5-[3-(3,5-dicyanophenoxy)phenoxy]isophthalonitrile (Compound 90, 1.49 g), m.p. 212-213 C. The following Reference Examples illustrate the preparation of intermediates used in the synthesis of the compounds of formula (I).

Reference： [1]Patent: US2003/181334,2003,A1

24
[ 453565-55-4 ]
3-hydroxy-1-methyl-3-trifluoromethylpyrazole [ No CAS ]
[ 548465-49-2 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N,N-dimethyl-formamide;	Example 5 5-Fluoroisophthalonitrile (37 mg), 3-hydroxy-1-methyl-3-trifluoromethylpyrazole (58 mg), anhydrous potassium carbonate (55 mg) and N,N-dimethylformamide were combined and stirred under a nitrogen atmosphere at 100 C. for 3 hours then left to stand overnight at room temperature. The mixture was diluted (ethyl acetate), washed with water, aqueous sodium hydroxide (2M) and brine, dried (anhydrous magnesium sulphate) and concentrated to give 5-(1-methyl-3-trifluoromethylpyrazol-5-yloxy)isophthalonitrile (Compound 32, 34 mg), NMR 7.84 (1H, t); 7.67 (2H, d); 6.09 (1H, s); 3.86 (3H, s).

Reference： [1]Patent: US2003/181334,2003,A1

25
[ 453565-55-4 ]
[ 453565-54-3 ]

Yield	Reaction Conditions	Operation in experiment
473 mg (52.8%)	With sodium hydroxide; hydroxylamine hydrochloride; In ethanol;	3-Cyano-5-fluorophenylamidoxime <strong>[453565-55-4]5-Fluoro-isophthalonitrile</strong> (730 mg, 5 mmol) and 5M hydroxylamine hydrochloride (1 mL, 5 mmol) in ethanol (10 mL) and 1N sodium hydroxide (5 mL, 5 mmol), were heated at reflux for 30 minutes. Standard work up followed by column chromatography afforded 473 mg (52.8%) of 3-cyano-5-fluorophenylamidoxime

Reference： [1]Patent: US2003/55085,2003,A1

26
[ 453565-55-4 ]
[ 193357-36-7 ]
C₁₈H₁₃ClN₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In 1-methyl-pyrrolidin-2-one; at 100℃; for 4h;	To a solution of (3-chloro-4-hydroxy-phenyl)-acetic acid ethyl ester (19, 1.34 g, 6.22 mmol) in NMP (10 mL) was added K2CO3 (2.58 g, 18.7 mmol) and 5-fluoro-isophtalonitrile (20, 1.0 g, 6.84 mmol). The reaction was heated to 100 C. for 4 h. The reaction mixture was cooled to RT, water was added, and the mixture was extracted 3 times with EtOAc. The combined extracts were washed with H2O and brine, dried (Na2SO4), filtered and evaporated in vacuo to afford 21 which was used without further purification.

Reference： [1]Patent: US2007/88053,2007,A1 .Location in patent: Page/Page column 16

27
[ 453565-55-4 ]
[ 1123741-58-1 ]
[ 1123741-42-3 ]

Reference： [1]Journal of Medicinal Chemistry,2009,vol. 52,p. 1219 - 1223

28
[ 453565-55-4 ]
[ 7364-25-2 ]
[ 1123741-67-2 ]

Reference： [1]Journal of Medicinal Chemistry,2009,vol. 52,p. 1219 - 1223

29
[ 453565-55-4 ]
[ 149071-05-6 ]
[ 1123741-40-1 ]

Reference： [1]Journal of Medicinal Chemistry,2009,vol. 52,p. 1219 - 1223

30
[ 453565-55-4 ]
[ 1310417-56-1 ]
[ 1310417-57-2 ]

Reference： [1]Chemical Biology and Drug Design,2011,vol. 77,p. 393 - 397

31
[ 453565-55-4 ]
[ 895572-35-7 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 8582 - 8591
[2]Patent: WO2013/56003,2013,A2

32
[ 453565-55-4 ]
[ 1351861-74-9 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 8582 - 8591

33
[ 453565-55-4 ]
[ 1351861-76-1 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 8582 - 8591
[2]Patent: WO2013/56003,2013,A2

34
[ 453565-55-4 ]
[ 1351861-80-7 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 8582 - 8591

35
[ 453565-55-4 ]
[ 1351862-43-5 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 8582 - 8591

36
[ 453565-55-4 ]
[ 1351862-47-9 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 8582 - 8591

37
[ 453565-55-4 ]
[ 16766-30-6 ]
[ 1351861-69-2 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 8582 - 8591

38
[ 453565-55-4 ]
[ 3743-23-5 ]
[ 895572-34-6 ]

Yield	Reaction Conditions	Operation in experiment
50%	With potassium carbonate; In dimethyl sulfoxide; at 120℃; for 5h;	General procedure: A mixture of aryl fluoride (51 a-d) (2.0 mmol), 5-chloro-2-methoxyphenol a (50 a) (0.32 g, 2.0 mmol) or 4-chloro-2-methoxyphenol (50 b) (0.32 g, 2.0 mmol) in DMSO (3.0 mL) and anhydrous K2C03 (0.41 g, 3.0 mmol) was heated at 120 C for 5 h. The mixture was poured into ice water and extracted with EtOAc (3 x 50 mL). The organic layer was sequentially washed with brine (2 x 75 mL), dried over anhydrous Na2S04, and concentrated in vacuo. The residue was purified by column chromatography to give 52 a-e and 36. 5-(5-chloro-2-methoxyphenoxy)isophthalonitrile (52 a): (0.28g, 50%) *H NMR (500 MHz, CDC13) 8 7.59 (d, J= 1.28 Hz, 1H), 7.32 (d, J= 1.32 Hz, 2H), 7.30 - 7.25 (m, 1H), 7.12 (d, J= 2.37 Hz, 1H), 6.99 (d, J= 8.84 Hz, 1H), 3.77 (s, 3H). 13C NMR (126 MHz, CDC13) delta 158.66, 150.14, 128.69, 127.30, 126.07, 123.27, 122.98, 118.60, 118.53, 116.32, 115.01, 113.97, 56.10.

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 8582 - 8591
[2]Patent: WO2013/56003,2013,A2 .Location in patent: Page/Page column 53-54

39
[ 453565-55-4 ]
[ 868525-07-9 ]

Yield	Reaction Conditions	Operation in experiment
70%		General procedure: Into an oven-dried flask equipped with a magnetic stir bar was added aryl fluoride (1.00 g, 1.0 eq.), Na2S (1.1 eq.) and DMF (5 mL) under argon. The reaction mixture was stirred at room temperature for 1 h. Then 1 M NaOH (50 mL) was added and was washed with CH2Cl2 (2 x 25 mL). The aqueous layer was acidified to pH ~ 1-2 with 6 N HCl and extracted with CH2Cl2 (2 x 50 mL). The combined organic layer was washed with brine (50 mL), dried over MgSO4, filtered and concentrated under reduced pressure to provide a crude residue. To the residue was added 10% HCl (40 mL) and cooled with an ice-water bath. Then zinc dust (4 g) was added and the mixture was stirred for 1 h. Then EtOAc (100 mL) was added and the mixture was stirred for an additional 30 minutes. The organic layer was separated and washed with water (40 mL) and brine (40 mL), dried over MgSO4, filtered and concentrated to provide the desired product with satisfactory purity.

Reference： [1]Tetrahedron Letters,2012,vol. 53,p. 2548 - 2551

40
[ 453565-55-4 ]
[ 57260-71-6 ]
[ 1542213-25-1 ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 1063 - 1078

41
[ 453565-55-4 ]
[ 1542213-58-0 ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 1063 - 1078

42
[ 453565-55-4 ]
[ 1542213-96-6 ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 1063 - 1078

43
[ 453565-55-4 ]
[ 1537905-39-7 ]
C₃₃H₁₈N₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
88%	With potassium phosphate; In N,N-dimethyl-formamide; at 120℃; for 24h;	0.98 g (6.71 mmol) of 1 ,3-dicyano-5-fluoro-benzene, 2.50 g (6.71 mmol) of 6-(3-carbazolyl)- benzimidazolo[1 ,2-a]benzimidazole and 1.42 g (6.71 mmol) of tripotassium phosphate in 20 ml of DMF are stirred for 24 h at 120 C. The reaction mixture is cooled at room temperature and added water, then the precipitate is filterted off. Gradient column chromatography on silica gel with dichloromethane/ethyl acetate (dichloromethane100%, 9/1 , 4/1 ) gives the product. Yield 2.94 g (88 %). 1H NMR (400 MHz, CDCI3): delta 8.56 (dd, 1 H); 8.24 (d, 2H); 8.23-8.19 (m, 1 H); 8.07 (t, 1 H); 7.94 - 7.89 (m, 3H); 7.81 (dt, 1 H); 7.62 (dd, 1 H); 7.60 - 7.53 (m, 2H); 7.48 - 7.32 (m, 6H).

Reference： [1]Patent: WO2016/157113,2016,A1 .Location in patent: Page/Page column 85

44
[ 453565-55-4 ]
[ 28890-99-5 ]
C₂₁H₁₁N₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
92%	With potassium phosphate; In N,N-dimethyl-formamide; at 120℃; for 2h;	2.92 g (20.0 mmol) of 1 ,3-dicyano-5-fluoro-benzene, 4.14 g (20.0 mmol) of 6H- benzimidazolo[1 ,2-a]benzimidazole and 4.25 g (20.0 mmol) of tripotassium phosphate in 50 ml of DMF are stirred for 2 h at 120 C. The reaction mixture is cooled at room temperature and added water, then the precipitate is filterted off. Gradient column chromatography on silica gel with dichloromethane/ethyl acetate (dichloromethane100%, 9/1 , 4/1 ) gives the product. Yield 6.13 g (92 %). 1H NMR (400 MHz, CDCI3): delta 8.61 (d, 2H); 7.96 (t, 1 H); 7.89 (td, 2H); 7.83 (dd, 1 H); 7.66 (dd, 1 H); 7.52 (td, 1 H); 7.49 - 7.43 (m, 2H); 7.40 (td, 1 H).

Reference： [1]Patent: WO2016/157113,2016,A1 .Location in patent: Page/Page column 83; 84

45
[ 453565-55-4 ]
[ 1984-49-2 ]
C₄₀H₂₀N₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
13.3%		3.00 g (9.03 mmol) of 3,3'-9H-biscarbazole and 4.98 g (36.0 mmol) of potassium carbonate were placed in a 200 ml three-necked flask, and the flask was purged with nitrogen. N, N-Dimethylformamide (78.0 ml) was added to the mixture, and the mixture was stirred at room temperature for 2 hours under a nitrogen stream. After adding 2.93 g (18.0 mmol) of 5-fluoroisophthalonitrile into this mixture, the mixture was stirred at 70 C for 20 hours under a nitrogen atmosphere. After the stirring, the solvent in the mixture was removed by distillation under reduced pressure. After removal, 100 ml of chloroform and 50 ml of water were added to this mixture and stirred. After stirring, the mixture was subjected to suction filtration to obtain a filtrate. The obtained aqueous layer of the filtrate and the organic layer were separated, and the organic layer was washed with water. After washing, magnesium sulfate was added to the organic layer and dried. After drying, the mixture was subjected to suction filtration to obtain a filtrate. The obtained filtrate was concentrated and purified by silica gel column chromatography. As the developing solvent, a mixed solvent of chloroform: ethyl acetate = 10: 1 was used first. The resulting fraction was concentrated, and the resulting solid was recrystallized from a mixed solvent of chloroform and methanol to obtain 0.700 g of a pale orange powdery solid as a target product in a yield of 13.3%.

Reference： [1]Patent: KR2016/34335,2016,A .Location in patent: Paragraph 0196-0199

46
[ 453565-55-4 ]
[ 109005-10-9 ]
C₄₈H₂₁N₉ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
35%	With sodium hydride; In tetrahydrofuran;Inert atmosphere; Reflux; Cooling with ice;	Under the nitrogen atmosphere,A solution of 1 g (2.9 mmol) of tricarbazole,0.1 g of sodium hydride (3.6 mmol) was added to 20 mL of anhydrous tetrahydrofuran and stirred and dissolved,Under ice bath, <strong>[453565-55-4]3,5-dicyanofluorobenzene</strong> (1.4 g, 9.5 mmol) was added for 30 min,After slowly warming to reflux the reaction overnight.After completion of the reaction, the mixture was cooled to room temperature,Poured into 100mL water quenched,And then extracted with 20 mL of * 3 dichloromethane and dried,The crude product was purified by column chromatography (mobile phase petroleum ether: dichloromethane = 3: 1)To give 0.7 g of a white solid,Yield 35%.

Reference： [1]Patent: CN106432251,2017,A .Location in patent: Paragraph 0024; 0026; 0027

47
[ 453565-55-4 ]
[ 1047-16-1 ]
C₇₂H₄₂N₈ [ No CAS ]

Reference： [1]Patent: CN107200740,2017,A

48
[ 453565-55-4 ]
[ 1047-16-1 ]
C₃₆H₁₆N₆O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
31%	With sodium hydride; In tetrahydrofuran; water; at 80℃;Inert atmosphere; Green chemistry;	Under a nitrogen atmosphere, 1g (3.2mmol) quinacridone a-1,0.16g (6.8mmol) of sodium hydride was added 20mL of anhydrous tetrahydrofuran was dissolved with stirring under ice-bath was added 1g (6.8mmol) in tetrahydrofuran was obtained 3,5-a-2-cyano-difluorophenyl reaction 30min.80 deg.] C then slowly warmed to reflux overnight.After the reaction was cooled to room temperature, poured into 100mL quenched with water and then extracted with methylene chloride (extracted three times with dichloromethane 20ml) and dried, the crude product purified by column chromatography (mobile phase volume ratio of oil ether: dichloromethane = 1: 1) to give a white solid A 0.56g, yield 31%.

Reference： [1]Patent: CN107200740,2017,A .Location in patent: Paragraph 0071-0073

49
[ 453565-55-4 ]
tetramethyl 5, 5'-oxydiisophthalate [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2017,vol. 56,p. 15284 - 15288
Angew. Chem.,2017,vol. 129,p. 15486 - 15490,5

50
[ 453565-55-4 ]
C₁₆H₁₈N₈O₅ [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2017,vol. 56,p. 15284 - 15288
Angew. Chem.,2017,vol. 129,p. 15486 - 15490,5

51
[ 453565-55-4 ]
C₄₀H₃₀N₁₂O₅ [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2017,vol. 56,p. 15284 - 15288
Angew. Chem.,2017,vol. 129,p. 15486 - 15490,5

52
[ 453565-55-4 ]
[ 13036-02-7 ]
dimethyl 5-(3,5-dicyanophenoxy)isophthalate [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2017,vol. 56,p. 15284 - 15288
Angew. Chem.,2017,vol. 129,p. 15486 - 15490,5

53
[ 453565-55-4 ]
3,6-di-tert-butyl-9-bromocarbazole [ No CAS ]
5-(3,6-Di-tert-butyl-carbazol-9-yl)-isophthalonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		5 mmol of 3,6-di-tert-butyl-9-bromocarbazole is dissolved in 2 mL of anhydrous tetrahydrofuran (THF) under a nitrogen gas range.Then add 5 mmol of sodium hydride,The mixture was stirred at room temperature for 30 minutes.Subsequently,Add 1 mmol of <strong>[453565-55-4]1,3-dicyano-5-fluorobenzene</strong> to the reaction flask.Stirring was continued for 1 hour.Finally, 2 mL of cold water was added to the mixture to quench the reaction.After the mixture is cooled to room temperature,Vacuum filtration,The product of the reaction is then purified by column chromatography.The purified product is dried in vacuo to give the final product.

Reference： [1]Patent: CN108264479,2018,A .Location in patent: Paragraph 0106

54
[ 453565-55-4 ]
3-ethyl-4-hydroxy-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-benzo[d]imidazol-2(3H)-one [ No CAS ]
5-((3-ethyl-2-oxo-1-((2-(trimethylsilyl)ethoxy)methyl)-2,3-dihydro-1H-benzo[d]imidazole-4-yl)oxy)isophthalonitrile [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2019,vol. 10,p. 196 - 202

55
[ 453565-55-4 ]
C₁₈H₁₄N₄O₃ [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2019,vol. 10,p. 196 - 202

56
[ 453565-55-4 ]
5-((3-ethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-4-yl)oxy)isophthalonitrile [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2019,vol. 10,p. 196 - 202

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[ 453565-55-4 ] Synthesis Path-Upstream 1~3

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