[ CAS No. 15971-29-6 ] {[proInfo.proName]}

Name: 15971-29-6|4-Methoxy-1-naphthaldehyde|97%
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Quality Control of [ 15971-29-6 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 15971-29-6 ]

Product Details of [ 15971-29-6 ]

CAS No. :	15971-29-6	MDL No. :	MFCD00004006
Formula :	C₁₂H₁₀O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MVXMNHYVCLMLDD-UHFFFAOYSA-N
M.W :	186.21	Pubchem ID :	85217
Synonyms :

Calculated chemistry of [ 15971-29-6 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.83
TPSA :	26.3 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.111 mg/ml ; 0.000597 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.14 mg/ml ; 0.000753 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.0132 mg/ml ; 0.0000708 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Safety of [ 15971-29-6 ]

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 [ 15971-29-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 15971-29-6 ]
Downstream synthetic route of [ 15971-29-6 ]

[ 15971-29-6 ] Synthesis Path-Upstream 1~18

1
[ 7770-45-8 ]
[ 74-88-4 ]
[ 15971-29-6 ]

Yield	Reaction Conditions	Operation in experiment
82%	With potassium carbonate In acetoneReflux	General procedure: The mixture of hydroxy-naphtalene-carboxaldehyde (1 equiv.),K2CO3 (1.5 equiv.) and alkyl halide (1.5 equiv.) in acetone (12 mL/mmol) was stirred under reflux for 4e24 h. When TLC showedcomplete disappearance of the starting materials, solvent wasevaporated under reduced pressure. The residue was purified bycolumn chromatography on silica gel (cyclohexane/EtOAc 90:10 to 70:30)

Reference： [1] Physical Chemistry Chemical Physics, 2015, vol. 17, # 15, p. 10238 - 10249
[2] European Journal of Medicinal Chemistry, 2016, vol. 123, p. 161 - 170
[3] Justus Liebigs Annalen der Chemie, 1907, vol. 357, p. 373
[4] Journal of the American Chemical Society, 1982, vol. 104, # 16, p. 4469 - 4477
[5] Journal of Medicinal Chemistry, 2012, vol. 55, # 20, p. 8969 - 8973
[6] CrystEngComm, 2016, vol. 18, # 2, p. 222 - 229

2
[ 23084-88-0 ]
[ 33577-99-0 ]
[ 15971-29-6 ]

Reference： [1] Organic Letters, 2004, vol. 6, # 4, p. 605 - 608
[2] Synthesis, 2007, # 13, p. 2014 - 2024

3
[ 111-34-2 ]
[ 33577-99-0 ]
[ 54784-10-0 ]
[ 15971-29-6 ]

Reference： [1] Organic Letters, 2004, vol. 6, # 4, p. 605 - 608
[2] Synthesis, 2007, # 13, p. 2014 - 2024

4
[ 68-12-2 ]
[ 2216-69-5 ]
[ 15971-29-6 ]

Reference： [1] Synthetic Communications, 2012, vol. 42, # 3, p. 313 - 319
[2] Angewandte Chemie - International Edition, 2017, vol. 56, # 42, p. 13094 - 13098[3] Angew. Chem., 2017, vol. 56, p. 13274 - 13278,5
[4] Tetrahedron, 1993, vol. 49, # 19, p. 4015 - 4034
[5] Chemical Physics Letters, 2009, vol. 481, # 1-3, p. 142 - 148

5
[ 25891-31-0 ]
[ 2216-69-5 ]
[ 15971-29-6 ]

Reference： [1] Advanced Synthesis and Catalysis, 2000, vol. 342, # 3, p. 297 - 310

6
[ 50-00-0 ]
[ 2216-69-5 ]
[ 15971-29-6 ]

Reference： [1] Synlett, 2004, # 9, p. 1575 - 1576

7
[ 4885-02-3 ]
[ 2216-69-5 ]
[ 15971-29-6 ]

Reference： [1] Journal of Organic Chemistry, 2013, vol. 78, # 7, p. 3438 - 3444

8
[ 10240-08-1 ]
[ 127-09-3 ]
[ 107-19-7 ]
[ 2216-69-5 ]
[ 15971-29-6 ]

Reference： [1] Patent: US4818096, 1989, A,

9
[ 16820-54-5 ]
[ 15971-29-6 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 4, p. 811 - 814

10
[ 5467-58-3 ]
[ 68-12-2 ]
[ 15971-29-6 ]

Reference： [1] Synthesis, 2009, # 12, p. 2040 - 2060

11
[ 141-82-2 ]
[ 2216-69-5 ]
[ 15971-29-6 ]
[ 13041-62-8 ]

Reference： [1] Bulletin of the Chemical Society of Japan, 1989, vol. 62, # 2, p. 545 - 550

12
[ 2216-69-5 ]
[ 15971-29-6 ]

Reference： [1] Tetrahedron, 1980, vol. 36, p. 2505 - 2512
[2] Annales de Chimie (Cachan, France), 1958, vol. <13> 3, p. 204,248

13
[ 7770-45-8 ]
[ 77-78-1 ]
[ 15971-29-6 ]

Reference： [1] Journal of the Chemical Society, 1927, p. 1961
[2] Chemische Berichte, 1920, vol. 53, p. 272
[3] Chemisches Zentralblatt, 1919, p. III,789

14
[ 74-90-8 ]
[ 2216-69-5 ]
[ 15971-29-6 ]

Reference： [1] Journal of the Chemical Society, 1928, p. 1500
[2] Anales de la Real Sociedad Espanola de Fisica y Quimica, 1945, vol. 41, p. 1325,1331
[3] Chemisches Zentralblatt, 1919, p. III,789

15
[ 77144-96-8 ]
[ 15971-29-6 ]

Reference： [1] Tetrahedron, 1980, vol. 36, p. 2505 - 2512

16
[ 93-61-8 ]
[ 2216-69-5 ]
[ 15971-29-6 ]

Reference： [1] Tetrahedron, 1975, vol. 31, p. 1005 - 1009

17
[ 109943-86-4 ]
[ 15971-29-6 ]

Reference： [1] Annales de Chimie (Cachan, France), 1958, vol. <13> 3, p. 204,248

18
[ 15971-29-6 ]
[ 24764-66-7 ]

Reference： [1] Chemische Berichte, 1920, vol. 53, p. 272

[ 15971-29-6 ] Synthesis Path-Downstream 1~29

1
[ 50-00-0 ]
[ 15971-29-6 ]
[ 16820-54-5 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide

Reference： [1]Jenny [Corrosion et Anticorrosion, 1956, vol. 4, p. 4,21]

2
[ 15971-29-6 ]
[ 13041-62-8 ]

Yield	Reaction Conditions	Operation in experiment
95%	With sodium chlorite; sodium dihydrogenphosphate; 2-methyl-but-2-ene; tert-butyl alcohol; In water; at 20℃; for 24h;	A focused combinatorial library of thirty-two 1,4-disubstituted naphthalene derivatives with the modeled 3-fluorophenyl amide C-1 side chain and various ether amide side chains at C-4 were synthesized (Scheme 1). The synthesis begins from commercially available 4-methoxy-1-naphthaldehyde 1, as outlined in Scheme 1. Oxidation of aldehyde 1 provided acid 2 (Ahmed et al., Tetrahedron Lett. 42: 3407 (2001), which is hereby incorporated by reference in its entirety). Amide 3 was obtained by coupling the corresponding acid chloride with 3-fluoroaniline. Demethylation of methyl ether 3 using AlCl3/EtSH produced the corresponding phenol (Node et al., J. Org Chem. 45: 4275 (1980), which is hereby incorporated by reference in its entirety), which was then converted to methyl ester 4. Acid 5 was obtained by refluxing ester 4 with LiOH in methanol. The final target amides 6 were synthesized using 1-benzotriazolyoxytris(pyrrolidino)phosphonium hexafluorophosphate (PyBOP) as the coupling reagent with a broad range of amines. All final products were purified by silica gel chromatography to greater than 95% purity and gave 1H NMR and MS spectra that are consistent with the expected product.

Reference： [1]Tetrahedron Letters,2001,vol. 42,p. 3407 - 3410
[2]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 3875 - 3879
[3]Patent: US2005/153366,2005,A1 .Location in patent: Page/Page column 17-18
[4]Bulletin of the Chemical Society of Japan,2003,vol. 76,p. 575 - 585
[5]Justus Liebigs Annalen der Chemie,1907,vol. 357,p. 373
[6]Journal of the American Chemical Society,1951,vol. 73,p. 3687,3690

3
[ 15971-29-6 ]
[ 16820-54-5 ]

Yield	Reaction Conditions	Operation in experiment
96%	With sodium tetrahydroborate In ethanol at 50℃; for 1h;
95%	With sodium tetrahydroborate In ethanol at 20℃; for 72h;
	With lithium aluminium tetrahydride; diethyl ether

	With sodium tetrahydroborate In methanol at 20℃; for 1h; Inert atmosphere;	2.1 General procedure for the synthesis of alcohols: GP-1 General procedure: The carbonyl compound (1 mmol) and NaBH4 (2 mmol) were taken in a two-neck round bottomed flask and flashed with nitrogen gas. Then 5 mL of methanol was added to it and stirred at room temperature for 1h. After completion of the reaction, methanol was evaporated under reduced pressure and then the reaction mixture was diluted with saturated ammonium chloride solution and extracted with ethyl acetate (3 x 20 mL). The combined organic layer was washed with brine, dried over anhydrous Na2SO4, evaporated under reduced pressure. Then the crude product was purified by column chromatography using silica gel (60-120 mesh) and hexane/EtOAc as eluent.
	With sodium tetrahydroborate In tetrahydrofuran; ethanol at 20℃; for 0.5h;

Reference： [1]Foster, B.; Gaillard, B.; Mathur, N.; Pincock, A. L.; Pincock, J. A.; Sehmbey, C. [Canadian Journal of Chemistry, 1987, vol. 65, p. 1599 - 1607]
[2]Fernandes, Maria J.G.; Gonçalves, M. Sameiro T.; Costa, Susana P.G. [Tetrahedron, 2008, vol. 64, # 13, p. 3032 - 3038]
[3]Schreiber; Kennedy [Journal of Organic Chemistry, 1956, vol. 21, p. 1310]
[4]Singha, Raju; Ray, Jayanta K. [Tetrahedron Letters, 2016, vol. 57, # 48, p. 5395 - 5398]
[5]Boldrini, Cosimo; Harutyunyan, Syuzanna R. [Chemical Communications, 2021, vol. 57, # 89, p. 11807 - 11810]

4
[ 7770-45-8 ]
[ 74-88-4 ]
[ 15971-29-6 ]

Yield	Reaction Conditions	Operation in experiment
82%	With potassium carbonate; In acetone;Reflux;	General procedure: The mixture of hydroxy-naphtalene-carboxaldehyde (1 equiv.),K2CO3 (1.5 equiv.) and alkyl halide (1.5 equiv.) in acetone (12 mL/mmol) was stirred under reflux for 4e24 h. When TLC showedcomplete disappearance of the starting materials, solvent wasevaporated under reduced pressure. The residue was purified bycolumn chromatography on silica gel (cyclohexane/EtOAc 90:10 to 70:30)

Reference： [1]Physical Chemistry Chemical Physics,2015,vol. 17,p. 10238 - 10249
[2]European Journal of Medicinal Chemistry,2016,vol. 123,p. 161 - 170
[3]Justus Liebigs Annalen der Chemie,1907,vol. 357,p. 373
[4]Journal of the American Chemical Society,1982,vol. 104,p. 4469 - 4477
[5]Journal of Medicinal Chemistry,2012,vol. 55,p. 8969 - 8973
[6]CrystEngComm,2016,vol. 18,p. 222 - 229

5
[ 15971-29-6 ]
[ 2301-80-6 ]
4-<(4-methoxy-1-naphthyl)vinyl>pyridine methiodide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
85%	With piperidine In methanol at 50℃; for 120h;

Reference： [1]Gray, Allan P.; Platz, Robert D.; Henderson, Theresa R.; Chang, Timothy C. P.; Takahashi, Kazuyuki; Dretchen, Kenneth L. [Journal of Medicinal Chemistry, 1988, vol. 31, # 4, p. 807 - 814]

6
[ 15971-29-6 ]
[ 5961-55-7 ]

Yield	Reaction Conditions	Operation in experiment
89%	With 1,3-dimethyl-2-imidazolidinone; sodium hexamethyldisilazane In tetrahydrofuran at 185℃; for 12h;
75%	With Nitroethane; sodium acetate In acetic acid for 4h; Heating;
	Multi-step reaction with 2 steps 1: sodium acetate / methanol; water / 20 °C 2: bis[2-(diphenylphosphino)phenyl] ether; bis(1,5-cyclooctadiene)nickel ⁽⁰⁾ / tetrahydrofuran / 17 h / 60 °C

Reference： [1]Jih, Ru Hwu; Fung, Fuh Wong [European Journal of Organic Chemistry, 2006, # 11, p. 2513 - 2516]
[2]Karmarkar, Sanjay N.; Kelkar, Shriniwas L.; Wadia, Murzban S. [Synthesis, 1985, # 5, p. 510 - 512]
[3]Takahashi, Yoshiyuki; Tsuji, Hiroaki; Kawatsura, Motoi [Journal of Organic Chemistry, 2020, vol. 85, # 4, p. 2654 - 2665]

7
[ 15971-29-6 ]
[ 4271-96-9 ]
[ 109-94-4 ]
1-methyl-2-<2-(4-methoxynaphthyl)vinyl>-1,4,5,6-tetrahydropyrimidine formate [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,1993,vol. 28,p. 979 - 982

8
[ 141-82-2 ]
[ 2216-69-5 ]
[ 15971-29-6 ]
[ 13041-62-8 ]

Reference： [1]Bulletin of the Chemical Society of Japan,1989,vol. 62,p. 545 - 550

9
[ 5927-18-4 ]
[ 15971-29-6 ]
methyl-3-(4-methoxy-1-naphthyl)-E-propenoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
99%		<strong>[5927-18-4]Trimethyl phosphonoacetate</strong> VII-b (34.8 mL, 241 mmol) in 300 mL anhydrous CH2Cl2 was cooled to 0 C. and charged with DBU (30.5 mL, 322 mmol), and the mixture was stirred for 15 min. Aldehyde Vika (25.0 g, 134 mmol) in 50 mL CH2Cl2 was charged dropwise. The reaction mixture was brought to room temperature, stirred for 36 h, and quenched with 100 mL of water. The mixture was partitioned, and the aqueous layer was extracted with CH2Cl2 (3×150 mL). The combined organics were washed with brine, dried (Na2SO4), filtered, and concentrated, and the residue was purified by silica-gel column chromatography (10:1 hexanes/ethyl acetate) to give the desired trans-alpha,beta-unsaturated ester VII-c (32.0 g, 99%) as a white solid: 1H NMR (400 MHz, CDCl3): delta 8.45 (d, J=16.0 Hz, 1H), 8.29 (dd, J=8.4, 1.5 Hz, 1H), 8.14 (d, J=8.6 Hz, 1H), 7.70 (d, J=7.7 Hz, 1H), 7.57 (ddd, J=8.5, 7.0, 1.7 Hz, 1H), 7.49 (ddd, J=8.3, 6.7, 1.2 Hz, 1H), 6.78 (d, J=8.2 Hz, 1H), 6.43 (d, J=16.0 Hz, 1H), 3.99 (s, 3H), 3.83 (s, 3H).
99%		<strong>[5927-18-4]Trimethyl phosphonoacetate</strong> Vll-b (34.8 ml_, 241 mmol) in 300 ml_ anhydrous CH2CI2 was cooled to 0 C and charged with DBU (30.5 ml_, 322 mmol), and the mixture was stirred for 15 min. Aldehyde Vll-a (25.0 g, 134 mmol) in 50 ml_ CH2CI2 was charged dropwise. The reaction mixture was brought to room temperature, stirred for 36 h, and quenched with 100 ml_ of water. The mixture was partitioned, and the aqueous layer was extracted with CH2CI2 (3 150 ml_). The combined organics were washed with brine, dried (Na2S04), filtered, and concentrated, and the residue was purified by silica-gel column chromatography (10:1 hexanes/ethyl acetate) to give the desired trans-a,p-unsaturated ester Vll-c (32.0 g, 99%) as a white solid: 1 H NMR (400 MHz, CDCI3): 5 8.45 (d, J = 16.0 Hz, 1 H), 8.29 (dd, J = 8.4, 1.5 Hz, 1 H), 8.14 (d, J = 8.6 Hz, 1 H), 7.70 (d, J = 7.7 Hz, 1 H), 7.57 (ddd, J = 8.5, 7.0, 1 .7 Hz, 1 H), 7.49 (ddd, J = 8.3, 6.7, 1 .2 Hz, 1 H), 6.78 (d, J = 8.2 Hz, 1 H), 6.43 (d, J = 16.0 Hz, 1 H), 3.99 (s, 3H), 3.83 (s, 3H).

Reference： [1]Patent: US2014/170244,2014,A1 .Location in patent: Paragraph 0348
[2]Patent: WO2014/99673,2014,A1 .Location in patent: Page/Page column 91; 92; 93
[3]Journal of Organic Chemistry,2001,vol. 66,p. 681 - 688

10
[ 23084-88-0 ]
[ 33577-99-0 ]
[ 15971-29-6 ]

Reference： [1]Organic Letters,2004,vol. 6,p. 605 - 608
[2]Synthesis,2007,p. 2014 - 2024

11
[ 15971-29-6 ]
[ 1078-28-0 ]
[ 141-43-5 ]
1-(2-Amino-ethyl)-6-methoxy-2-[(E)-2-(4-methoxy-naphthalen-1-yl)-vinyl]-quinolinium [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2004,vol. 43,p. 6331 - 6335

12
[ 15971-29-6 ]
[ 872-73-1 ]
2-[2-hydroxy-2-(4-methoxy-naphthalen-1-yl)-ethyl]-1-methyl-pyridinium; iodide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol; ethylene glycol

Reference： [1]Rosania, Gustavo R.; Lee, Jae Wook; Ding, Liang; Yoon, Hai-Shin; Chang, Young-Tae [Journal of the American Chemical Society, 2003, vol. 125, # 5, p. 1130 - 1131]

13
[ 15971-29-6 ]
[ 10240-08-1 ]

Reference： [1]Journal of the Chemical Society,1955,p. 2776,2777

14
[ 10240-08-1 ]
[ 127-09-3 ]
[ 107-19-7 ]
[ 2216-69-5 ]
[ 15971-29-6 ]

Yield	Reaction Conditions	Operation in experiment
	With trichlorophosphate; In N-methyl-acetamide;	Preparation of substituted naphthol starting materials 4-Methyl-1-naphthol (5) (see FIG. 10 of the accompanying drawings) Formylation Phosphorus oxychloride (315 g, 1.6 mole) was added dropwise over 4 hours to a stirred solution of 1-methoxynaphthalene (250 g) (2) in dried dimethylformamide (150 g). the reaction mixture was heated on a water bath for a further 4 hours, cooled, and poured onto ice (1 k) and 2M aqueous sodium acetate (1.5 l). The organic layer was extracted with dichloromethane (1 l) and washed with dilute hydrochloric acid and then with water. The organic layer was dried (MgSO4), filtered, and the solvent removed. 4-Methoxy-1-naphthaldehyde (3) was obtained as a pale yellow oil.

Reference： [1]Patent: US4818096,1989,A

15
[ 625-82-1 ]
[ 15971-29-6 ]
[ 109-63-7 ]
1,3,5,7-tetramethyl-8-(4-methoxynaphthalene-1-yl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
21%	Stage #1: 2,4-dimethyl-1H-pyrrole; 4-methoxy-1-naphthaldehyde In dichloromethane for 0.25h; Inert atmosphere; Stage #2: With trifluoroacetic acid In dichloromethane at 20℃; for 12h; Inert atmosphere; Stage #3: boron trifluoride diethyl etherate Further stages;	2.2 Common Procedure for the Synthesis of Naphthalene Substituted BODIPY General procedure: 50mL anhydrous dichloromethane (H2Cl2) containing a selected aldehyde (2.0mmol) and 2,4-dimethyl-pyrrole (4.0mmol) was stirred under argon protection. After 15min, one drop of trifluoroacetic acid (CF3COOH) was added, and the solution was stirred for 12h at room temperature. Then 2.0mmol of DDQ (2,3-dichloro-5,6-dicyano-1,4-benzoquinone) was added and the solution was stirred for 30min. The excess of boron trifluoride diethyl etherate (BF3O(Et)2, 4mL) and triethylamine (N(Et)3, 4mL) was added and stirring was continued for 30min. The intense fluorescence of reaction mixture was observed on that stage. The formation of intermediates and BODIPY products on every stage was monitored by UV-vis absorption spectra. After that the reaction mixture was washed with water (100mL×3), the organic layer was dried over anhydrous MgSO4, filtered and evaporated. The crude product was purified by silica gel chromatography (eluent H2Cl2/hexane=2:1v/v) to afford pure samples.
	With trifluoroacetic acid (TFA); 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ); N,N-diisopropylethylamine (DIEA) In dichloromethane (Ar); addn. of TFA to a soln. of aldehyde and pyrrole deriv. in CH2Cl2, stirring at room temp. overnight, addn. of DDQ in CH2Cl2, stirring, isolation, stirring with DIEA in CH2Cl2 at room temp. for 5 min, addn. of boron compd., stirring for 30 min; washing with water, drying over MgSO4, filtration, evapn. chromy. (silica gel, CH2Cl2/methanol or CH2Cl2/hexane);
	Stage #1: 2,4-dimethyl-1H-pyrrole; 4-methoxy-1-naphthaldehyde With trifluoroacetic acid Stage #2: With 2,3-dicyano-5,6-dichloro-p-benzoquinone Stage #3: boron trifluoride diethyl etherate With triethylamine

Reference： [1]Zhang, Xian-Fu; Feng, Nan [Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2018, vol. 189, p. 13 - 21]
[2]Sunahara, Hisato; Urano, Yasuteru; Kojima, Hirotatsu; Nagano, Tetsuo [Journal of the American Chemical Society, 2007, vol. 129, # 17, p. 5597 - 5604]
[3]Caruso, Enrico; Gariboldi, Marzia; Sangion, Alessandro; Gramatica, Paola; Banfi, Stefano [Journal of Photochemistry and Photobiology B: Biology, 2017, vol. 167, p. 269 - 281]

16
[ 15971-29-6 ]
[ 17577-28-5 ]
[ 15971-31-0 ]

Yield	Reaction Conditions	Operation in experiment
92%	Stage #1: (ethoxycarbonylmethyl)triphenylphosphonium chloride With sodium hydride In tetrahydrofuran; mineral oil for 1h; Inert atmosphere; Reflux; Stage #2: 4-methoxy-1-naphthaldehyde In tetrahydrofuran; mineral oil at 0 - 20℃; Inert atmosphere; Stage #3: With sulfuric acid In acetone for 6h; Reflux;

Reference： [1]Location in patent: experimental part Voelker, Troy; Xia, Haiji; Fandrick, Keith; Johnson, Robert; Janowsky, Aaron; Cashman, John R. [Bioorganic and Medicinal Chemistry, 2009, vol. 17, # 5, p. 2047 - 2068]

17
[ 5467-58-3 ]
[ 68-12-2 ]
[ 15971-29-6 ]

Reference： [1]Journal of Medicinal Chemistry,2019,vol. 62,p. 7089 - 7110
[2]Synthesis,2009,p. 2040 - 2060

18
[ 5440-00-6 ]
[ 15971-29-6 ]
[ 1374115-00-0 ]

Yield	Reaction Conditions	Operation in experiment
65%	With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In water; acetonitrile at 30 - 35℃; for 3h;	4.2. Typical synthetic procedure for 8-substituted xanthines General procedure: In a round bottom flask, 5,6-diamino-1,3-dimethyluracil (0.425 g, 2.5 mmol, 1 equiv) and aryl/cycloaryl/heteroaryl aldehyde (2.5 mmol, 1 equiv) was stirred in CH3CN/H2O (9:1) (10 mL) for 15 min. To this, catalytic amount (0.008 g, 0.05 mmol, 0.02 equiv) of AIBN was added and after stirring for 5 min, 0.7 equiv of NBS (in two portions, initially 0.5 equiv and after 30 min additional 0.2 equiv) (0.311 g, 1.75 mmol) was added and the reaction mixture was stirred at room temperature (30-35 °C). The reaction progress was monitored by TLC (dichloromethane/methanol=19:1) as well as HPLC. After the reaction was completed, the resulting precipitate was filtered under vacuum and the precipitate was washed with ethyl acetate (2×10 mL) and methanol (3×10 mL) to obtain the pure product.

Reference： [1]Bandyopadhyay, Prabal; Agrawal, Sumit K.; Sathe, Manisha; Sharma, Pratibha; Kaushik [Tetrahedron, 2012, vol. 68, # 20, p. 3822 - 3827]

19
[ 15971-29-6 ]
[ 3096-81-9 ]
[ 68-11-1 ]
[ 1380593-32-7 ]

Yield	Reaction Conditions	Operation in experiment
33%	With triethylamine; In methanol; for 12h;Reflux;	General procedure: A solution of the corresponding aromatic aldehyde (0.8-10.3 mmol), 2-sulfanylacetic acid (1.0-1.3 equiv) and the corresponding aromatic nitrile (1.0-1.3 equiv) and triethylamine (1.5-15.0 equiv) in methanol was refluxed over night. The reaction mixture was evaporated under reduced pressure and the crude product was recrystallized from ethanol and washed with acetone.

Reference： [1]Bioorganic and Medicinal Chemistry,2012,vol. 20,p. 3575 - 3583

20
[ 15971-29-6 ]
[ 15257-60-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: tert.-butyl lithium / tetrahydrofuran; hexane / -78 °C / Inert atmosphere 1.2: -78 - 20 °C / Inert atmosphere 2.1: hydrogenchloride / tetrahydrofuran; water / 3 h 3.1: 2-methyl-but-2-ene; sodium chlorite; potassium dihydrogenphosphate / water; <i>tert</i>-butyl alcohol / 0.67 h / 20 °C

Reference： [1]Lahore, Santosh; Narkhede, Umesh; Merlini, Lucio; Dallavalle, Sabrina [Journal of Organic Chemistry, 2013, vol. 78, # 21, p. 10860 - 10866]

21
[ 7758-19-2 ]
[ 10049-21-5 ]
[ 513-35-9 ]
[ 15971-29-6 ]
[ 13041-62-8 ]

Yield	Reaction Conditions	Operation in experiment
55%	In water; tert-butyl alcohol;	Example 20 Preparation of 4-methoxy-1-naphthoic acid 2. 4-Methoxy-1-naphthaldehyde (10g, 53.72mmol) was dissolved in t-butanol (75ml) and 2-methyl-2-butene (35ml) was added at room temperature. A solution of sodium chlorite (7.99g, 70.63mmol) and sodium dihydrogen orthophosphate (9.15g, 76,27mmol) in water (50ml) was added dropwise. The reaction mixture was stirred at room temperature overnight. The reaction mixture was concentrated in vacuo and the residue was washed with a solution of 2MHCl (100ml) and the solid was filtered and washed with dichloromethane (100ml) and water (100ml) and dried in vacuo. The solid was recrystallised from methanol to give 5.95g (55%) of 4-methoxy-1-naphthoic acid 2 as cream crystals.

Reference： [1]Patent: EP2698385,2014,A1 .Location in patent: Page/Page column

22
[ 16820-54-5 ]
[ 15971-29-6 ]

Yield	Reaction Conditions	Operation in experiment
	With pyridinium chlorochromate In dichloromethane at 20℃;

Reference： [1]Mimori, Seisuke; Koshikawa, Yukari; Mashima, Yu; Mitsunaga, Katsuyoshi; Kawada, Koichi; Kaneko, Masayuki; Okuma, Yasunobu; Nomura, Yasuyuki; Murakami, Yasuoki; Kanzaki, Tetsuto; Hamana, Hiroshi [Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 4, p. 811 - 814]

23
[ 20628-06-2 ]
[ 15971-29-6 ]
C₂₂H₂₀O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
40%	With potassium hydroxide In ethanol; water at 20℃; for 24h;
40%	With potassium hydroxide In ethanol for 24h;	1 Example 1. Synthesis of benzothiazepin derivatives Benzothiazepin derivatives were synthesized in the same manner as in Fig. A representative method of synthesizing the derivative 20 is described as follows. 2'-hydroxy-4,5-dimethoxyacetophenone (denoted I in FIG. 1, 5 mmol, 980 mg) and 4-methoxy-1-naphthaldehyde (denoted as II in FIG. 1, 5 mmol, 930 mg) Was added with 50 mL of ethanol, Potassium hydroxide solution (50% w / v, 5 mL). The solution was stirred for 24 hours. The precipitate was filtered off and washed with water and methanol to give the chalcone compound (III in Fig. 1, expressed as yield: 40 Here Gallium (III) trifluoromethanesulfonate was added and dissolved in ethanol (15 mL) 2-Aminothiophenol (Indicated by IV in Fig. 1, 1.2 mmol, 150 mg, d: 1.17 g / mL). The mixture was refluxed at 85 C for 6 hours. After cooling to room temperature, the precipitate was filtered and dried to give the derivative 20 Yield: 67%
	With potassium hydroxide In ethanol; water at 3 - 20℃;

With potassium hydroxide In ethanol

Reference： [1]Ahn, Seunghyun; Shin, Soon Young; Jung, Yearam; Jung, Hyeryoung; Kim, Beom Soo; Koh, Dongsoo; Lim, Yoongho [Magnetic Resonance in Chemistry, 2016, vol. 54, # 5, p. 382 - 390]
[2]Current Patent Assignee: KONKUK UNIVERSITY - KR101667493, 2016, B1 Location in patent: Paragraph 0050-0059
[3]Jung, Yearam; Ahn, Seunghyun; Jung, Hyeryoung; Koh, Dongsoo; Lim, Yoongho [Magnetic Resonance in Chemistry, 2016, vol. 54, # 5, p. 403 - 413]
[4]Koh, Dongsoo; Shin, Soon Young; Sung, Jiha; Ahn, Seunghyun; Lim, Yoongho [Magnetic Resonance in Chemistry, 2017, vol. 55, # 9, p. 856 - 863]

24
[ 703-23-1 ]
[ 15971-29-6 ]
C₂₁H₁₈O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
60%	With potassium hydroxide; In ethanol; water; at 3 - 20℃; for 24h;	In the present invention, as shown in Fig. 24-methoxy-1-naphthaldehydeAnd the corresponding Schmidt-Claisen reaction between 2-hydroxyacetophenone derivativesSix kinds of benzochalcone (I - VI) were synthesized and converted to pyrazoline by reaction with hydrazine (NH2NH2). Then, 30 kinds of pyrazole - carbothioamides were synthesized through the reaction of corresponding methoxybenzoisothiocyanate . A detailed experimental procedure is shown as an example for derivative 700.After dissolving 4-methoxy-1-naphthaldehyde (1.86 g, 10 mmol) and 2-hydroxy-6'-methoxyacetohphenone (1.66 g, 10 mmol) in 50 ml of ethanol solvent, the temperature of the reaction mixture was adjusted to 3-4 C Respectively. 10 ml of 50% (w / v) KOH aqueous solution is gradually added to the above cooled reaction mixture, the ice structure is removed, the temperature of the reaction mixture is increased to room temperature, and the mixture is stirred at the same temperature for about 24 hours. After confirming that the reaction is terminated by a membrane chromatography, the reaction mixture is added to 300 ml of ice water and then acidified with 6N hydrochloric acid (pH = 3). The solid formed in the course of acidification is obtained by filtration under reduced pressure, and this solid is recrystallized in an ethanol solvent to obtain pure chalcone III (60%, 160-16 4 C).The chalcone (III, 1.66 g, 5 mmol)After dissolving in 30 ml of ethanol solvent, excess hydrazine monohydrate (1 ml of 64-65% solution, 13 mmol) was addedAnd refluxed at 90 DEG C for about 6 hours.After cooling the reaction mixture to room temperature, the solid pyrazoline formed was obtained by filtration under reduced pressure and used in the next reaction.Phenylisothiocyanate (68 mg, 0.5 mmol) and pyrazoline (174 mg, 0.5 mmol) were dissolved in ethanol (15 ml) and refluxed at 90 C for about 2 hours.The reaction mixture was cooled to room temperature, and the resulting solid was filtered under reduced pressure to obtain the target compound pyrazoline-carbothioamide (700; 99%, 228-232 C). In the case of the method for synthesizing the derivatives of the present invention, Is the same,Although there is only a difference between a work material and an intermediate material, a person skilled in the art can easily carry out the work without reference to the above description.

Reference： [1]Patent: KR101605991,2016,B1 .Location in patent: Paragraph 0035; 0037-0038
[2]Magnetic Resonance in Chemistry,2016,vol. 54,p. 382 - 390
[3]Magnetic Resonance in Chemistry,2016,vol. 54,p. 403 - 413
[4]Magnetic Resonance in Chemistry,2017,vol. 55,p. 856 - 863

25
[ 2935-90-2 ]
[ 1869-45-0 ]
[ 15971-29-6 ]
C₂₀H₂₂F₃NO₄S₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With boron trifluoride diethyl etherate In acetonitrile at 0℃; for 2h; Inert atmosphere;	7.2 In the second step, the synthesis of compound 6-6:Under nitrogen, the thiol derivative 5 (5.7 g, 33 mmol), methyl 3-mercaptopropionate (4.4 g, 37 mmol) and p-methoxynaphthaldehyde (34 mmol) were dissolved in acetonitrile (50 mL) and the reaction mixture was cooled to After 0 ° C boron trifluoride ether(13 mL, 0.11 mol). After continuing the reaction at 0 ° C for 2 h, a 15% solution of sodium carbonate (0.30 L), B(100 mL x 3). The organic phase was washed with 5% sodium carbonate solution (0.30 L), dried, and the solvent was removed with a silica gel columnSeparation and purification, the desired product thioketal 6-6.
	With boron trifluoride diethyl etherate In acetonitrile at 0℃; for 2h; Inert atmosphere;	7.2 In the second step, the synthesis of compound 6-6: Under nitrogen, the thiol derivative 5 (5.7 g, 33 mmol)3-chloropropionate(4. 4 g, 37 mmol) and p-methoxy naphthalene formaldehyde(34 mL) was dissolved in acetonitrile (50 mL). The reaction mixture was cooled to 0 ° C and boron trifluoride diethyl ether (13 mL, 0.1 mol) was added. • After 2 h at 0 ° C. • After the reaction mixture was added 15% sodium carbonate (0.30 L), extracted with ethyl acetate (lOOmLX3). The organic phase was washed with 5% sodium carbonate solution (0.30 L), dried and the solvent was removed and chromatographed on a silica gel column to give the desired product thioketal 6-6.

Reference： [1]Current Patent Assignee: SHANGHAI JIAO TONG UNIVERSITY - CN106083676, 2016, A Location in patent: Paragraph 0121; 0122; 0123
[2]Current Patent Assignee: SHANGHAI JIAO TONG UNIVERSITY - CN106588722, 2017, A Location in patent: Paragraph 0105; 0108; 0109

26
[ 20628-06-2 ]
[ 15971-29-6 ]
(E)-1-(2-hydroxy-4,5-dimethoxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide In ethanol; water at 0 - 20℃; for 24h;

Reference： [1]Koh, Dongsoo; Jung, Yearam; Kim, Beom Soo; Ahn, Seunghyun; Lim, Yoongho [Magnetic Resonance in Chemistry, 2016, vol. 54, # 10, p. 842 - 851]

27
[ 542-59-6 ]
[ 15971-29-6 ]
C₂₀H₂₄O₇ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
2.5 g	Stage #1: 2-hydroxyethyl acetate With toluene-4-sulfonic acid In tetrahydrofuran Molecular sieve; Stage #2: 4-methoxy-1-naphthaldehyde In tetrahydrofuran for 48h; Molecular sieve;	8.1 The first step, the synthesis of compound Y041 Weigh 61.69g5A molecular sieve in a one-necked flask, add 120mL anhydrous THF, followed by the addition of MAG (8.936g, 85.92mmol),After stirring pTSA (0.613 g, 3.22 mmol) for 10 min, 4-methoxy-1-naphthaldehyde was added and the mixture was stirred for 48 h.TEA was added to the reaction mixture which was neutral, filtered, and the filtrate was washed with EA. After removing the solvent, 2.5 g of product was obtained from PE: EA 6: 1 column chromatography (2% TEA).

Reference： [1]Current Patent Assignee: SHANGHAI JIAO TONG UNIVERSITY - CN104292117, 2016, B Location in patent: Paragraph 0301-0305

28
[ 19219-99-9 ]
[ 15971-29-6 ]
(E)-5-chloro-2-(2-(4-methoxynaphthalen-1-yl)vinyl)benzo[d]oxazole [ No CAS ]

Reference： [1]Journal of Materials Chemistry C,2019,vol. 7,p. 5433 - 5441

29
[ 15971-29-6 ]
[ 32664-13-4 ]
[ 60049-53-8 ]

Yield	Reaction Conditions	Operation in experiment
21%	Stage #1: 2-(2-bromo-phenyl)-4,4-dimethyl-4,5-dihydro-oxazole With n-butyllithium In diethyl ether; n-heptane at -78℃; for 1h; Inert atmosphere; Stage #2: 4-methoxy-1-naphthaldehyde In diethyl ether; n-heptane at 20℃;

Reference： [1]Cerchia, Carmen; Nasso, Rosarita; Mori, Matteo; Villa, Stefania; Gelain, Arianna; Capasso, Alessandra; Aliotta, Federica; Simonetti, Martina; Rullo, Rosario; Masullo, Mariorosario; De Vendittis, Emmanuele; Ruocco, Maria Rosaria; Lavecchia, Antonio [Journal of Medicinal Chemistry, 2019, vol. 62, # 15, p. 7089 - 7110]

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[ CAS No. 15971-29-6 ] {[proInfo.proName]}

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[ 15971-29-6 ] Synthesis Path-Upstream 1~18

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