[ CAS No. 53005-44-0 ] {[proInfo.proName]}

Name: 53005-44-0|2-Methoxy-6-methylbenzonitrile|98%
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Quality Control of [ 53005-44-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 53005-44-0 ]

Product Details of [ 53005-44-0 ]

CAS No. :	53005-44-0	MDL No. :	MFCD10699539
Formula :	C₉H₉NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZZZIUEZLZGDVBG-UHFFFAOYSA-N
M.W :	147.17	Pubchem ID :	590226
Synonyms :

Calculated chemistry of [ 53005-44-0 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.62
TPSA :	33.02 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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.677 mg/ml ; 0.0046 mol/l
Class :	Soluble
Log S (Ali) :	-2.3
Solubility :	0.739 mg/ml ; 0.00502 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.155 mg/ml ; 0.00105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

Safety of [ 53005-44-0 ]

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

Application In Synthesis of [ 53005-44-0 ]

* 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 [ 53005-44-0 ]
Downstream synthetic route of [ 53005-44-0 ]

[ 53005-44-0 ] Synthesis Path-Upstream 1~14

1
[ 773837-37-9 ]
[ 100-84-5 ]
[ 21883-13-6 ]
[ 53078-69-6 ]
[ 53005-44-0 ]

Reference： [1] Chemistry - A European Journal, 2018, vol. 24, # 44, p. 11288 - 11291

2
[ 773837-37-9 ]
[ 100-84-5 ]
[ 21883-13-6 ]
[ 53078-69-6 ]
[ 53005-44-0 ]

Reference： [1] Chemistry - A European Journal, 2018, vol. 24, # 44, p. 11288 - 11291

3
[ 53005-44-0 ]
[ 73289-66-4 ]

Reference： [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 29, p. 8536 - 8538[2] Angew. Chem., 2017, vol. 129, # 29, p. 8656 - 8658,3

4
[ 1030446-72-0 ]
[ 53005-44-0 ]

Yield	Reaction Conditions	Operation in experiment
75%	With 1,1'-carbonyldiimidazole In dichloromethane at 20℃; for 15 h;	To intermediate 144 (7.50 g, 45.41 mmol) in dichloromethane (55 ml), Ν,Ν'-dicarbonyl diimidazole (8.09 g, 49.95 mmol) was added and stirred at room temperature for 15h. The reaction mass was quenched with water, extracted with dichloromethane, dried over sodium sulphate and concentrated to afford the title compound as brown solid (5.0 g , 75percent). -NMR (δ ppm, CDCI3, 400 MHz): 7.41 (t, J = 8.1 Hz, 1 H), 6.87 (d, J = 7.7 Hz, 1 H), 6.78 (d, J = 8.5 Hz, 1 H), 3.91 (s, 3H), 2.50 (s, 3H).
75%	With 1,1'-carbonyldiimidazole In dichloromethane at 20℃; for 15 h;	Intermediate 145 2-methoxy-6-methylbenzonitrile: To intermediate 144 (7.50 g, 45.41 mmol) in dichloromethane (55 ml), N,N'-dicarbonyl diimidazole (8.09 g, 49.95 mmol) was added and stirred at room temperature for 15 h. The reaction mass was quenched with water, extracted with dichloromethane, dried over sodium sulphate and concentrated to afford the title compound as brown solid (5.0 g, 75percent). ¹H-NMR (δ ppm, CDCl₃, 400 MHz): 7.41 (t, J=8.1 Hz, 1H), 6.87 (d, J=7.7 Hz, 1H), 6.78 (d, J=8.5 Hz, 1H), 3.91 (s, 3H), 2.50 (s, 3H).

Reference： [1] Patent: WO2012/151525, 2012, A1, . Location in patent: Page/Page column 132
[2] Patent: US2012/289496, 2012, A1, . Location in patent: Page/Page column 115

5
[ 38197-43-2 ]
[ 53005-44-0 ]

Reference： [1] Patent: WO2013/62892, 2013, A1, . Location in patent: Page/Page column 40; 41
[2] Patent: WO2013/90271, 2013, A1, . Location in patent: Page/Page column 70

6
[ 139583-90-7 ]
[ 53005-44-0 ]

Reference： [1] Journal of Organic Chemistry, 1992, vol. 57, # 9, p. 2700 - 2705

7
[ 67-56-1 ]
[ 529-19-1 ]
[ 53005-44-0 ]

Reference： [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 29, p. 8536 - 8538[2] Angew. Chem., 2017, vol. 129, # 29, p. 8656 - 8658,3
[3] Journal of Organic Chemistry, 2012, vol. 77, # 18, p. 8362 - 8366

8
[ 66897-24-3 ]
[ 53005-44-0 ]

Reference： [1] Journal of Organic Chemistry, 1992, vol. 57, # 9, p. 2700 - 2705

9
[ 139583-86-1 ]
[ 53005-44-0 ]

Reference： [1] Journal of Organic Chemistry, 1992, vol. 57, # 9, p. 2700 - 2705

10
[ 139583-88-3 ]
[ 53005-44-0 ]

Reference： [1] Journal of Organic Chemistry, 1992, vol. 57, # 9, p. 2700 - 2705

11
[ 544-92-3 ]
[ 50868-73-0 ]
[ 53005-44-0 ]

Reference： [1] Synthesis, 1999, # 12, p. 2045 - 2048

12
[ 54884-55-8 ]
[ 53005-44-0 ]

Reference： [1] Patent: WO2012/151525, 2012, A1,
[2] Patent: US2012/289496, 2012, A1,

13
[ 22061-78-5 ]
[ 53005-44-0 ]

Reference： [1] Patent: WO2013/90271, 2013, A1,

14
[ 773837-37-9 ]
[ 100-84-5 ]
[ 21883-13-6 ]
[ 53078-69-6 ]
[ 53005-44-0 ]

Reference： [1] Chemistry - A European Journal, 2018, vol. 24, # 44, p. 11288 - 11291

[ 53005-44-0 ] Synthesis Path-Downstream 1~54

1
[ 10467-10-4 ]
[ 53005-44-0 ]
[ 137937-37-2 ]

Reference： [1]Journal of the Chemical Society,1932,p. 1675,1677

2
[ 53005-44-0 ]
[ 139583-90-7 ]

Reference： [1]Journal of the Chemical Society,1923,vol. 123,p. 1272

3
[ 139583-90-7 ]
[ 53005-44-0 ]

Reference： [1]Journal of Organic Chemistry,1992,vol. 57,p. 2700 - 2705

4
diazotized 2-amino-3-methoxy-toluene [ No CAS ]
copper (I)-cyanide [ No CAS ]
[ 53005-44-0 ]

Reference： [1]Journal of the Chemical Society,1923,vol. 123,p. 1272

5
[ 544-92-3 ]
[ 50868-73-0 ]
[ 53005-44-0 ]

Reference： [1]Synthesis,1999,p. 2045 - 2048

6
[ 53005-44-0 ]
[ 78191-00-1 ]
[ 256526-06-4 ]

Reference： [1]Synthesis,1999,p. 2045 - 2048

7
[ 53005-44-0 ]
[ 193544-57-9 ]

Reference： [1]Synthesis,1999,p. 2045 - 2048

8
[ 53005-44-0 ]
[ 256526-07-5 ]

Reference： [1]Synthesis,1999,p. 2045 - 2048

9
[ 66897-24-3 ]
[ 53005-44-0 ]

Reference： [1]Journal of Organic Chemistry,1992,vol. 57,p. 2700 - 2705

10
[ 139583-86-1 ]
[ 53005-44-0 ]

Reference： [1]Journal of Organic Chemistry,1992,vol. 57,p. 2700 - 2705

11
[ 139583-88-3 ]
[ 53005-44-0 ]

Reference： [1]Journal of Organic Chemistry,1992,vol. 57,p. 2700 - 2705

12
[ 53005-44-0 ]
[ 14963-97-4 ]

Reference： [1]Journal of the Chemical Society,1923,vol. 123,p. 1272

13
[ 53005-44-0 ]
[ 6161-65-5 ]

Reference： [1]Journal of the Chemical Society,1923,vol. 123,p. 1272

14
[ 53005-44-0 ]
C₃₃H₃₄N₂O₃ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 619 - 622

15
[ 53005-44-0 ]
C₁₂H₁₅NO₂ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 619 - 622

16
[ 53005-44-0 ]
[ 1354928-47-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 619 - 622

17
[ 53005-44-0 ]
[ 1354928-64-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 619 - 622

18
[ 53005-44-0 ]
C₁₇H₁₂O₄ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 619 - 622

19
[ 53005-44-0 ]
[ 41085-27-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 619 - 622

20
[ 53005-44-0 ]
[ 75-16-1 ]
[ 6161-64-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 619 - 622

21
[ 53005-44-0 ]
[ 6921-34-2 ]
[ 1408089-50-8 ]

Yield	Reaction Conditions	Operation in experiment
45%		To intermediate 145 (5.0 g, 34.03 mmol) in THF (50 ml), benzylmagnesium chloride (34 ml, 2M in THF, 68.02 mmol) was added at 0C over 30 min. and heated to reflux for 15 h. The reaction mixture was cooled to room temperature, 2N HC1 (200 ml) was added and again refluxed for 4h. The reaction mixture was cooled and extracted with ethyl acetate, dried over sodium sulphate and concentrated. The crude product was column chromatographed with ethyl acetate : petroleum ether to afford to afford the title compound as brown liquid (3.7 g , 45%). -NMR (delta ppm, CDCI3, 400 MHz): 7.30-7. 18 (m, 6H), 6.76 (m, 2H), 4.07 (s, 2H), 3.83 (s, 3H), 2.02 (s, 3H).
45%		Intermediate 146 1-(2-methoxy-6-methylphenyl)-2-phenylethanone: To intermediate 145 (5.0 g, 34.03 mmol) in THF (50 ml), benzylmagnesium chloride (34 ml, 2M in THF, 68.02 mmol) was added at 0 C. over 30 min and heated to reflux for 15 h. The reaction mixture was cooled to room temperature, 2N HCl (200 ml) was added and again refluxed for 4 h. The reaction mixture was cooled and extracted with ethyl acetate, dried over sodium sulphate and concentrated. The crude product was column chromatographed with ethyl acetate:petroleum ether to afford to afford the title compound as brown liquid (3.7 g, 45%). 1H-NMR (delta ppm, CDCl3, 400 MHz): 7.30-7.18 (m, 6H), 6.76 (m, 2H), 4.07 (s, 2H), 3.83 (s, 3H), 2.02 (s, 3H).

Reference： [1]Patent: WO2012/151525,2012,A1 .Location in patent: Page/Page column 132
[2]Patent: US2012/289496,2012,A1 .Location in patent: Page/Page column 115

22
[ 54884-55-8 ]
[ 53005-44-0 ]

Reference： [1]Patent: WO2012/151525,2012,A1

23
[ 53005-44-0 ]
[ 137937-39-4 ]

Reference： [1]Patent: WO2012/151525,2012,A1
[2]Patent: US2012/289496,2012,A1

24
[ 53005-44-0 ]
[ 1408089-52-0 ]

Reference： [1]Patent: WO2012/151525,2012,A1

25
[ 53005-44-0 ]
[ 1408089-54-2 ]

Reference： [1]Patent: WO2012/151525,2012,A1
[2]Patent: US2012/289496,2012,A1

26
[ 1030446-72-0 ]
[ 53005-44-0 ]

Yield	Reaction Conditions	Operation in experiment
75%	With 1,1'-carbonyldiimidazole; In dichloromethane; at 20℃; for 15h;	To intermediate 144 (7.50 g, 45.41 mmol) in dichloromethane (55 ml), Nu,Nu'-dicarbonyl diimidazole (8.09 g, 49.95 mmol) was added and stirred at room temperature for 15h. The reaction mass was quenched with water, extracted with dichloromethane, dried over sodium sulphate and concentrated to afford the title compound as brown solid (5.0 g , 75%). -NMR (delta ppm, CDCI3, 400 MHz): 7.41 (t, J = 8.1 Hz, 1 H), 6.87 (d, J = 7.7 Hz, 1 H), 6.78 (d, J = 8.5 Hz, 1 H), 3.91 (s, 3H), 2.50 (s, 3H).
75%	With 1,1'-carbonyldiimidazole; In dichloromethane; at 20℃; for 15h;	Intermediate 145 2-methoxy-6-methylbenzonitrile: To intermediate 144 (7.50 g, 45.41 mmol) in dichloromethane (55 ml), N,N'-dicarbonyl diimidazole (8.09 g, 49.95 mmol) was added and stirred at room temperature for 15 h. The reaction mass was quenched with water, extracted with dichloromethane, dried over sodium sulphate and concentrated to afford the title compound as brown solid (5.0 g, 75%). 1H-NMR (delta ppm, CDCl3, 400 MHz): 7.41 (t, J=8.1 Hz, 1H), 6.87 (d, J=7.7 Hz, 1H), 6.78 (d, J=8.5 Hz, 1H), 3.91 (s, 3H), 2.50 (s, 3H).

Reference： [1]Patent: WO2012/151525,2012,A1 .Location in patent: Page/Page column 132
[2]Patent: US2012/289496,2012,A1 .Location in patent: Page/Page column 115

27
[ 67-56-1 ]
[ 529-19-1 ]
[ 53005-44-0 ]

Reference： [1]Angewandte Chemie - International Edition,2017,vol. 56,p. 8536 - 8538
Angew. Chem.,2017,vol. 129,p. 8656 - 8658,3
[2]Journal of Organic Chemistry,2012,vol. 77,p. 8362 - 8366

28
[ 53005-44-0 ]
(R)-2-(1-(benzyloxy)ethyl)-5-methyl-3-phenyl-4H-chromen-4-one [ No CAS ]

Reference： [1]Patent: US2012/289496,2012,A1

29
[ 38197-43-2 ]
copper(l) cyanide [ No CAS ]
[ 53005-44-0 ]

Yield	Reaction Conditions	Operation in experiment
	In N,N-dimethyl-formamide; at 150℃;	Step A: 2-methoxy-6-methylbenzonitrile: To a flask containing a stir bar was added 2-bromo-l- methoxy-3-methylbenzene (7.5 g, 37 mmol), CuCN (6.7 g, 75 mmol) followed by addition of DMF (60 mL); the resulting mixture was then refluxed at 150 C overnight. When the reaction was complete, as evidenced by LC analysis, the reaction flask was taken out of the oil bath and cooled to room temperature. To the reaction mixture was then poured DCM (20 mL) and a precipitate formed immediately. The solids were filtered, re-dissolved in DCM, absorbed into silica gel and and loaded into column with Hexanes:EtOAc (1 : 1) to afford the title product.
	In N,N-dimethyl-formamide; at 150℃; for 24h;	To a solution of 2-bromo-3-methylphenol (10.0 g, 53.5 mmol) in DMF (60 ml) was added sodium hydride (2.78 g, 69.5 mmol) in small portions at 0 C, which was followed by addition of Mel (6.69 mL, 107 mmol). TLC showed formation of a slightly less polar spot right away. The reaction was diluted with EtOAc (400 mL), washed with water 3 times, dried over Na2S04, and concentrated. The crude product was used in the next step without further purification. To the flask charged with the above material and a stir bar was added CuCN (9.9 g, 109 mmol) and DMF (100 mL). The mixture was purged three times with nitrogen, and heated to 150 C for 24 hours. TLC showed formation of a more polar spot. . The reaction was cooled to RT, diluted with DCM (400 mL), and filtered through a pad of celite to remove the solids. The filtrate was washed with saturated NH4Oac and brine, dried over sodium sulfate, concentrated to afford a brownish solid (4.8g, 60% yield). The resulting nitrile was used in the following step without further purification. To a flask charged with the nitrile and a stir bar was added NBS (6.4 g, 36 mmol) and TFA (60 mL). The reaction was allowed to stir at RT for 16 hours. TLC showed clean formation of a slightly more polar spot. The solvent was removed under vacuum, and the residue was purified by silica gel flash chromatography. After removal of solvent, 3-bromo-6-methoxy-2-methylbenzonitrile was collected.

Reference： [1]Patent: WO2013/62892,2013,A1 .Location in patent: Page/Page column 40; 41
[2]Patent: WO2013/90271,2013,A1 .Location in patent: Page/Page column 70

30
[ 53005-44-0 ]
[ 1374574-57-8 ]

Yield	Reaction Conditions	Operation in experiment
	With N-Bromosuccinimide; In trifluoroacetic acid; at 20℃; for 48h;	Step B: 3-Bromo-6-methoxy-2-methylbenzonitrileTo a solution of <strong>[53005-44-0]2-methoxy-6-methylbenzonitrile</strong> (3.6 g, 24 mmol) in TFA (25 mL) was added NBS (6.5 g, 36 mmol) and stirred at room temperature for 2 hours. Analysis of the reaction mixture by LC indicated complete bromination of the starting material. The solution was concentrated in vacuo and the resulting crude was dissolved in EtOAc and washed with brine, then dried with Na2S04, filtered and concentrated in vacuo. The crude residue was purified by silica gel column chromatography (Hexanes: EtOAc = 1 :1) to provide the title product.
	With N-Bromosuccinimide; trifluoroacetic acid; at 20℃; for 16h;	To a solution of 2-bromo-3-methylphenol (10.0 g, 53.5 mmol) in DMF (60 ml) was added sodium hydride (2.78 g, 69.5 mmol) in small portions at 0 C, which was followed by addition of Mel (6.69 mL, 107 mmol). TLC showed formation of a slightly less polar spot right away. The reaction was diluted with EtOAc (400 mL), washed with water 3 times, dried over Na2S04, and concentrated. The crude product was used in the next step without further purification. To the flask charged with the above material and a stir bar was added CuCN (9.9 g, 109 mmol) and DMF (100 mL). The mixture was purged three times with nitrogen, and heated to 150 C for 24 hours. TLC showed formation of a more polar spot. . The reaction was cooled to RT, diluted with DCM (400 mL), and filtered through a pad of celite to remove the solids. The filtrate was washed with saturated NH4Oac and brine, dried over sodium sulfate, concentrated to afford a brownish solid (4.8g, 60% yield). The resulting nitrile was used in the following step without further purification. To a flask charged with the nitrile and a stir bar was added NBS (6.4 g, 36 mmol) and TFA (60 mL). The reaction was allowed to stir at RT for 16 hours. TLC showed clean formation of a slightly more polar spot. The solvent was removed under vacuum, and the residue was purified by silica gel flash chromatography. After removal of solvent, 3-bromo-6-methoxy-2-methylbenzonitrile was collected.
	With bromine; iron; In tetrachloromethane; at -10℃; for 0.75h;	General procedure: INTERMEDIATE 16 3-Bromo-6-methoxy-2-methylbenzonitrile A solution of bromine (260 mg, 1.6 mmol) in carbon tetrachloride (1.0 mL) was added over 15 min to a solution of <strong>[53005-44-0]2-methoxy-6-methylbenzonitrile</strong> (240 mg, 1.6 mmol) in carbon tetrachloride (3.0 mL) at -10 C containing 4.0 mg of Fe powder. After 45 min the reaction was poured into ice water. The organic layer was washed with Na2S03 (aq.) solution (x2), brine and dried (Na2S04), filtered and concentrated to provide 3-bromo-6-methoxy-2-methylbenzonitrile which was used directly without further purification.

With bromine; In tetrachloromethane; at -10℃; for 1h;

[0121] A solution of bromine (260 mg, 1.6 mmol) in carbon tetrachloride (1.0 mL) was added over 15 min to a solutionof <strong>[53005-44-0]2-methoxy-6-methylbenzonitrile</strong> (240 mg, 1.6 mmol) in carbon tetrachloride (3.0 mL) at -10 C containing 4.0 mg ofFe powder. After 45 min the reaction was poured into ice water. The organic layer was washed with Na2SO3; (aq.)solution (x2), brine and dried (Na2SO4) filtered and concentrated to provide 3-bromo-6-methoxy-2-methylbenzonitrilewhich was used directly without further purification.

Reference： [1]Patent: WO2013/62892,2013,A1 .Location in patent: Page/Page column 41
[2]Patent: WO2013/90271,2013,A1 .Location in patent: Page/Page column 70
[3]Patent: WO2013/39802,2013,A1 .Location in patent: Page/Page column 38
[4]Patent: EP2755656,2016,B1 .Location in patent: Paragraph 0120; 0121

31
[ 53005-44-0 ]
[ 1431944-47-6 ]

Reference： [1]Patent: WO2013/90271,2013,A1
[2]Patent: WO2013/62892,2013,A1

32
[ 53005-44-0 ]
[ 1431944-48-7 ]

Reference： [1]Patent: WO2013/62892,2013,A1

33
[ 53005-44-0 ]
[ 1431944-45-4 ]

Reference： [1]Patent: WO2013/62892,2013,A1

34
[ 53005-44-0 ]
[ 1431943-78-0 ]

Reference： [1]Patent: WO2013/62892,2013,A1

35
[ 22061-78-5 ]
[ 53005-44-0 ]

Reference： [1]Patent: WO2013/90271,2013,A1

36
[ 53005-44-0 ]
C₁₃H₁₅NO₂ [ No CAS ]

Reference： [1]Patent: WO2013/90271,2013,A1

37
[ 53005-44-0 ]
[ 1443739-14-7 ]

Reference： [1]Patent: WO2013/90271,2013,A1

38
[ 53005-44-0 ]
[ 1443738-96-2 ]

Reference： [1]Patent: WO2013/90271,2013,A1

39
[ 53005-44-0 ]
[ 1428477-56-8 ]

Reference： [1]Patent: EP2755656,2016,B1

40
[ 53005-44-0 ]
2-benzyloxy-3-(4’-benzyloxy-5’-methoxy-2’-methylnaphthalen-3’-yl)-6-methylbenzonitrile [ No CAS ]