[ CAS No. 5409-31-4 ]

Name: 5409-31-4|3,4-Diethoxybenzoic acid|99%
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CAS No. :	5409-31-4	MDL No. :	MFCD00002504
Formula :	C₁₁H₁₄O₄	Boiling Point :	330.2°C at 760 mmHg
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	210.23 g/mol	Pubchem ID :	-
Synonyms :

Safety of [ 5409-31-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 5409-31-4 ]

Upstream synthesis route of [ 5409-31-4 ]
Downstream synthetic route of [ 5409-31-4 ]

[ 5409-31-4 ] Synthesis Path-Upstream 1~1

1
[ 5409-31-4 ]
[ 2050-46-6 ]

Reference： [1] Justus Liebigs Annalen der Chemie, 1871, vol. 159, p. 243

[ 5409-31-4 ] Synthesis Path-Downstream 1~15

1
[ 5409-31-4 ]
[ 2050-46-6 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1871,vol. 159,p. 243

2
[ 5409-31-4 ]
[ 105905-60-0 ]

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride; benzene
	With thionyl chloride In dichloromethane for 1h; Heating;
	With thionyl chloride for 0.5h; Heating;

	With oxalyl dichloride; N,N-dimethyl-formamide In tetrahydrofuran at 20℃; for 1h;
	With thionyl chloride In dichloromethane at 20℃; for 1.5h; Reflux;	2-(3,4-diethoxyphenyl)-5-(pyridin-4-yl)-l,3,4-oxadiazole (25) To a stirred solution of 3,4-diethoxybenzoic acid (0.71 mmol, 150 mg) in CH2Cl2 was added SOCl2 at room temperature and the reaction was refluxed for 1.5 h. The mixture was concentrated under reduced pressure. To a stirred suspension OfNa2CO3 (1.42 mmol, 150.52 mg) and pyridine-4-carbohydrazide (0.71 mmol, 97 mg) in NMP (0.8 mL) was added a solution of 3, 4-diethoxybenzoyl chloride (prepare above) in NMP (0.8 mL). The reaction was stirred for 12 h at room temperature, poured to 20 mL of cold H2O and filtered. The precipitated intermediate was dried in vacuo. The solid was added to POCl3 (5 mL) and heated to 70-72 °C for 6h. The solution was poured in an ice-water container and neutralized with a solution of NaOH (2M). The precipitated product was filtered and purified by CC. using CH2Cl2:MeOH (9:1) to yield the product in 67% yield (150mg). 1H NMR (400MHz, CDCl3)δ: 8.84(bs, 2H), 7.99 (d, J=4.4Hz, 2H), 7.67 (dd, J=2.0, 8.4 Hz, IH), 7.64 (d, J=2.0 Hz, IH), 6.98 (d, J=8.4Hz, IH), 4.20 (q, J=7.2 Hz, 2H), 4.18 (q, J=7.2 Hz, 2H), 1.51(t, J=7.2Hz, 3H), 1.50 (t, J=7.2 Hz, 3H). 13C NMR (CDCl3)δ: 165.81, 162.46, 152.51, 150.84, 149.20, 131.52, 128.05, 120.97, 1 15.77, 1 12.78, 11 1.58, 65.05, 64.80, 14.92, 14.85. MS (M+l)
	With thionyl chloride at 90℃; for 3h;
	With thionyl chloride at 80℃; for 4h;
	With thionyl chloride for 2h; Reflux;	29 General procedure for antagonists synthesis (1, 4a-n) General procedure: A mixture of commercial carboxylic acid in freshly distilled thionyl chloride is warmed into reflux for 2 h, then cooled to room temperature and evaporated under vacuum to dryness to afford quantitatively corresponding acid chlorides (3). This crude material might be used without further purification. A mixture of these acid chloride (1.0 equiv) and ammonium thiocyanate (1.0 equiv) is heated in refluxing dry acetone for 1h. Then, the mixture is cooled to room temperature, and a solution of benzimidazole in dry acetone is carefully added. The mixture is warmed again for 1 h, then cooled to 0 °C, and hydrolyzed with ice. The precipitate is washed with cold water and crude material is crystallized into ethanol.
	With thionyl chloride Reflux;

Reference： [1]Kovacs [1942, vol. 1, p. 109,139][Chem.Abstr., 1948, p. 173]
[2]Terada; Motomiya; Yoshioka; Narita; Yasui; Takase [Chemical and Pharmaceutical Bulletin, 1987, vol. 35, # 6, p. 2437 - 2442]
[3]Sakaguchi; Nishino; Ogawa; Iwanaga; Yasuda; Kato; Ito [Chemical and Pharmaceutical Bulletin, 1992, vol. 40, # 1, p. 202 - 211]
[4]Location in patent: experimental part Nakada, Yoshihisa; Ogino, Masaki; Asano, Kouhei; Aoki, Kazuko; Miki, Hiroshi; Yamamoto, Toshihiro; Kato, Koki; Masago, Minori; Tamura, Norikazu; Shimada, Mitsuyuki [Chemical and Pharmaceutical Bulletin, 2010, vol. 58, # 5, p. 673 - 679]
[5]Current Patent Assignee: SCRIPPS RESEARCH; THE SCRIPPS RES INSTITTUTE - WO2009/151529, 2009, A1 Location in patent: Page/Page column 138
[6]Location in patent: experimental part Bland, Nicholas D.; Wang, Cuihua; Tallman, Craig; Gustafson, Alden E.; Wang, Zhouxi; Ashton, Trent D.; Ochiana, Stefan O.; McAllister, Gregory; Cotter, Kristina; Fang, Anna P.; Gechijian, Lara; Garceau, Norman; Gangurde, Rajiv; Ortenberg, Ron; Ondrechen, Mary Jo; Campbell, Robert K.; Pollastri, Michael P. [Journal of Medicinal Chemistry, 2011, vol. 54, # 23, p. 8188 - 8194]
[7]Fang, Fei; Li, Dong-Dong; Li, Jing-Ran; Sun, Jian; Du, Qian-Ru; Gong, Hai-Bin; Zhu, Hai-Liang [RSC Advances, 2013, vol. 3, # 48, p. 26230 - 26240]
[8]Liu, Wang-Qing; Megale, Valentino; Borriello, Lucia; Leforban, Bertrand; Montes, Matthieu; Goldwaser, Elodie; Gresh, Nohad; Piquemal, Jean-Philip; Hadj-Slimane, Reda; Hermine, Olivier; Garbay, Christiane; Raynaud, Francoise; Lepelletier, Yves; Demange, Luc [Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 17, p. 4254 - 4259]
[9]Banoglu, Erden; Ercanlı, Taner; Gür Maz, Tuğçe; Vullo, Daniela; Bonardi, Alessandro; Gratteri, Paola; Supuran, Claudiu T. [ChemMedChem, 2022, vol. 17, # 10]

3
[ 5409-31-4 ]
[ 103796-34-5 ]

Yield	Reaction Conditions	Operation in experiment
85%	With nitric acid; tin(ll) chloride In dichloromethane at -25℃; for 0.0833333h;	4 To a mixture of 11.4 ml of Tin(IV) chloride (0.097 mol) and 0.1 ml of fumming nitric acid (0.155 mol) in 100 ml of dichloromethane was added dropwise 17 g of compound 15 (0.08 mol) in 100 ml of dichloromethane at -25° C. with stirring. After 5 min, 200 ml of water was added and the product was extracted with dichloromethane and ethyl acetate. The organic layer was dried over MgSO4 and concentrated to give compound 16 (16.4 g, 85%). 1H-NMR (300 MHz, CDCl3): δ 7.28 (s, 1H), 6.82 (s, 1H), 4.13 (m, 4H), 1.46 (m, 6H).
67%	With nitric acid; acetic acid at 20℃; for 2.08333h;
27%	With nitric acid; acetic acid at 20℃; for 1h;

27%

With nitric acid; acetic acid at 20℃; for 1h;

A 4,5-diethoxy-2-nitrobenzoic acid General procedure: A flask immersed in a room-temperature water bath was charged with 3,4- diethoxybenzoic acid (1 .29 g. 6.1 mmol) and acetic acid (glacial, 5.2ml_). HNO3 (70%, 5.4 mL) was slowly added and stirred for 60 min at room temperature. The reaction was quenched upon addition of ice. A yellow precipitate formed that was filtered and washed with H2O. Recrystallization from DCM gave 4,5-diethoxy-2- nitrobenzoic acid as an off-white solid (424 mg, 1 .7 mmol, 27%). 1 H NMR (600 MHz, CDCIs) δ 10.29 (s, 1 H), 7.37 (s, 1 H), 7.24 (s, 1 H), 4.24 - 4.17 (m, 4H), 1 .51 (t, J = 7.0 Hz, 6H). 13C NMR (151 MHz, CDCI3) δ 170.6, 151 .6, 150.9, 142.2, 1 19.0, 1 12.5, 108.1 , 65.4, 65.4, 14.5, 14.4. HRMS (+) calcd for (M+H)+ 256.0816. Found 256.0818.

Reference： [1]Current Patent Assignee: REXAHN PHARMACEUTICALS, INC. - US2005/187231, 2005, A1 Location in patent: Page/Page column 18
[2]VanBrocklin, Henry F.; Lim, John K.; Coffing, Stephanie L.; Hom, Darren L.; Negash, Kitaw; Ono, Michele Y.; Gilmore, Jennifer L.; Bryant, Ianthe; Riese II, David J. [Journal of Medicinal Chemistry, 2005, vol. 48, # 23, p. 7445 - 7456]
[3]Kitamura, Seiya; Owensby, Anna; Wall, Daniel; Wolan, Dennis W. [Cell Chemical Biology, 2018, vol. 25, # 3, p. 301 - 12,308]
[4]Current Patent Assignee: SCRIPPS RESEARCH - WO2019/10165, 2019, A1 Location in patent: Page/Page column 26

4
[ 99-50-3 ]
[ 75-03-6 ]
[ 5409-31-4 ]

Yield	Reaction Conditions	Operation in experiment
90%	Stage #1: 3,4-Dihydroxybenzoic acid; ethyl iodide With sodium hydroxide In tetrahydrofuran; water at 0 - 100℃; for 0.0833333h; Stage #2: With hydrogenchloride In water	4 To 30 g of 3,4-Dihydroxybenzoic acid (0.19 mol) in 90 ml of anhydrous tetrahydrofuran was added 225 ml of 4.0 M sodium hydroxide at 0° C. with stirring, followed by adding dropwise 32.7 ml of ethyl iodide (0.409 mol) at 0° C. with stirring. The mixture was stirred for 5 min at room temperature and was heated at 100° C. until TLC did not detect the starting material. After cooling and washing with n-hexane, the solution was acidified to pH 2 with 1N-HCl and washed with ethyl acetate to give 37 g of compound 15 (yield, 90%). 1H-NMR (300 MHz, CDCl3): δ 7.28 (s, 1H), 6.82 (s, 1H), 6.71 (s, 1H), 4.13 (m, 4H), 1.46 (m, 6H).

Reference： [1]Current Patent Assignee: REXAHN PHARMACEUTICALS, INC. - US2005/187231, 2005, A1 Location in patent: Page/Page column 18

5
[ 13257-67-5 ]
[ 5409-31-4 ]
[ 1205602-89-6 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 20℃; for 48h; Inert atmosphere;	1-1.A A. 2-(3,4Diethoxy-benzoylamino)-2-methyl-propionic acid210 mg of 3,4-diethoxybenzoic acid and 160 mg of methyl aminoisobutyrate were stirred in 3 ml of DMF at room temperature. It was treated with 440 mg of HATU and 0.4 ml of DIEA at the same temperature and the reaction was stirred for 2 days. The reaction was monitored by LC-MS, which indicated complete consumption of the starting materials. Product LC-MS (m/z 310.1). This crude reaction mixture was then diluted with 3 ml of water followed by an addition of 250 mg of LiOH. The reaction mixture was stirred at room temperature overnight and the LC-MS analysis indicated the reaction was completed. The reaction mixture was neutralized by 6N-HCl and the resulting creamy precipitates were collected by filtration and washed with water (50 ml). Drying the filter cake yielded the title compound. m/z 296.1 (MH+).

Reference： [1]Current Patent Assignee: CANADA EXPORT; Novartis (w/o Sandoz); NOVARTIS AG - US2010/22513, 2010, A1 Location in patent: Page/Page column 25

6
[ 1220971-95-8 ]
[ 5409-31-4 ]
[ 1220971-96-9 ]

Yield	Reaction Conditions	Operation in experiment
34%	Stage #1: N-hydroxy-2-(hydroxymethyl)benzofuran-5-carboximidamide; 3,4-diethoxybenzoic acid With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dimethyl sulfoxide at 40℃; for 0.333333h; Inert atmosphere of N₂; Stage #2: With tetrabutyl ammonium fluoride In tetrahydrofuran; dimethyl sulfoxide at 120℃; for 1h;	1.D A mixture of 3,4-diethoxybenzoic acid (0.21 g; 1 mmol), the product of Step C (0.2 g; 0.97 mmol) and hydrochloride salt of 1 -ethyl-3-(3- dimethylaminopropyl) carbodiimide (EDC) (0.22 g; 1.15 mmol) in anhydrous dimethylsulfoxide (DMSO) (2 ml) was stirred for 20 min at ~ 4O0C under N2. To it 1 M tetra-n-butylammonium fluoride (TBAF) in terahydrofuran (THF) (0.4 ml) was added and the resulting mixture was stirred for 1 h at ~ 120 0C, then overnight at room temperature. The solvents were removed in vacuo and the residue was partitioned between EtOAc (15 ml) and H2O (5 ml). The organic phase was washed with brine, dried over anhydrous MgSO4 and filtered. The filtrate was evaporated to dryness under reduced pressure and the residue was purified by FCC (SiO2; CH2CI2) to give the title compound (0.13 g; 34%), as greyish solid. 1H-NMR (CDCI3 ) 8.36 (d, 1 H, J = 3 Hz); 8.09 (dd, 1 H, J = 3, 9 Hz); 7.79 (dd, 1 H, J = 3, 9 Hz); 7.68 (d, 1 H, J = 3 Hz); 7.55 (d, 1 H, J = 9 Hz); 6.98 (d, 1 H, J = 9 Hz); 6.73 (s, 1 H); 4.8 (s, 2H); 4.2 (m, 4H); 2.02 (s, 1 H); 1.51 (m, 6H);
34%	Stage #1: N-hydroxy-2-(hydroxymethyl)benzofuran-5-carboximidamide; 3,4-diethoxybenzoic acid With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dimethyl sulfoxide at 40℃; for 0.333333h; Inert atmosphere; Stage #2: With tetrabutyl ammonium fluoride In tetrahydrofuran; dimethyl sulfoxide at 20 - 120℃; Inert atmosphere;	1.D Step D: (5-(5-(3,4-Diethoxyphenyl)- 1,2,4-oxadiazol-3-yl)benzofuran-2- yljmethanol: A mixture of 3,4-diethoxybenzoic acid (0.21 g; 1 mmol), the product of Step C (0.2 g; 0.97 mmol) and hydrochloride salt of 1 -ethyl-3-(3-dimethylaminopropyl) carbodiimide (EDC) (0.22 g; 1 .15 mmol) in anhydrous dimethylsulfoxide (DMSO) (2 ml) was stirred for 20 min at ~ 40°C under N2. To it 1 M tetra-n-butylammonium fluoride (TBAF) in terahydrofuran (THF) (0.4 ml) was added and the resulting mixture was stirred for 1 h at ~ 120 °C, then overnight at room temperature. The solvents were removed in vacuo and the residue was partitioned between EtOAc (15 ml) and H20 (5 ml). The organic phase was washed with brine, dried over anhydrous MgS04 and filtered. The filtrate was evaporated to dryness under reduced pressure and the residue was purified by FCC (Si02; CH2CI2) to give the title compound (0.13 g; 34%), as greyish solid. 1 H- NMR (CDCI3 ) 8.36 (d, 1 H, J = 3 Hz); 8.09 (dd, 1 H, J = 3, 9 Hz); 7.79 (dd, 1 H, J = 3, 9 Hz); 7.68 (d, 1 H, J = 3 Hz) ; 7.55 (d, 1 H, J = 9 Hz); 6.98 (d, 1 H, J = 9 Hz) ; 6.73 (s, 1 H); 4.8 (s, 2H); 4.2 (m, 4H); 2.02 (s, 1 H); 1 .51 (m, 6H) ;

Reference： [1]Current Patent Assignee: AKAAL PHARMA - WO2010/43000, 2010, A1 Location in patent: Page/Page column 46-47
[2]Current Patent Assignee: AKAAL PHARMA - WO2014/63199, 2014, A1 Location in patent: Page/Page column 24; 25

7
[ 1379308-93-6 ]
[ 5409-31-4 ]
[ 1201444-29-2 ]

Yield	Reaction Conditions	Operation in experiment
34%	Stage #1: N-hydroxy-1H-indole-4-carboximidamide; 3,4-diethoxybenzoic acid With N-ethyl-N,N-diisopropylamine; bromo-tris(1-pyrrolidinyl)phosphonium hexafluorophosphate In tetrahydrofuran at 20℃; Stage #2: With tetrabutyl ammonium fluoride In tetrahydrofuran; toluene for 3h; Reflux; Inert atmosphere of N₂;	53.B To a solution of 3,4-diethoxybenzoic acid (0.1 1 g; 0.52 mmol), and the product of Step A (0.09 g; 0.51 mmol) in anhydrous THF (2 ml), PyBroP (0.25 g; 0.54 mmol) was added followed by DIPEA (0.21 ml; 1.22 mmol), with stirring, at room temperature under N2. After 2 h of stirring, the mixture was diluted to 15 ml with EtOAc, washed with saturated NH4CI (2 x 5 ml), brine, dried over anhydrous MgSO4 and filtered. The filtrate was evaporated to dryness under reduced pressure and the residue was suspended in anhydrous toluene (10 ml). To it 1 M TBAF in THF (0.5 ml) was added and the reaction mixture was refluxed for 3 h under N2, cooled to room temperature and solvents were removed under reduced pressure. The residue was washed with H2O (5 ml) and the solid was purified by FCC (SiO2; CH2CI2) to give the title compound (0.06 g; 34%) as colourless solid. 1H-NMR (CDCI3) 8.42 (s, 1 H); 8.06 (dd, 1 H, J = 2, 8.4 Hz); 7.83 (d, 1 H, J = 8.4Hz); 7.74 (d, 1 H, J = 2 Hz); 7.54 (d, 1 H, J = 8.1 Hz); 7.37 - 7.31 (m, 3H); 6.98 (d, 1 H, J = 8.5 Hz); 4.26 - 4.16 (no, 4H); 1 .5 (m, 6H).
34%	Stage #1: N-hydroxy-1H-indole-4-carboximidamide; 3,4-diethoxybenzoic acid With N-ethyl-N,N-diisopropylamine; bromo-tris(1-pyrrolidinyl)phosphonium hexafluorophosphate In tetrahydrofuran at 20℃; for 2h; Inert atmosphere; Stage #2: With tetrabutyl ammonium fluoride In tetrahydrofuran for 3h; Reflux; Inert atmosphere;	34.B To a solution of 3,4-diethoxybenzoic acid (0.1 1 g; 0.52 mmol), and the product of Step A (0.09 g; 0.51 mmol) in anhydrous THF (2 ml), PyBroP (0.25 g; 0.54 mmol) was added followed by DIPEA (0.21 ml; 1.22 mmol), with stirring, at room temperature under N2. After 2 h of stirring, the mixture was diluted to 15 ml with EtOAc, washed with saturated NH4CI (2 x 5 ml), brine, dried over anhydrous MgSO4 and filtered. The filtrate was evaporated to dryness under reduced pressure and the residue was suspended in anhydrous toluene (10 ml). To it 1 M TBAF in THF (0.5 ml) was added and the reaction mixture was refluxed for 3 h under N2, cooled to room temperature and solvents were removed under reduced pressure. The residue was washed with H2O (5 ml) and the solid was purified by FCC (SiO2; CH2CI2) to give the title compound (0.06 g; 34%) as colourless solid. 1H-NMR (CDCI3) 1.5 (m, 6H); 4.16 - 4.26 (m, 4H); 6.98 (d, 1 H, J = 8.5 Hz), 7.31 - 7.37 (m, 3H); 7.54 (d, 1 H, J = 8.1 Hz); 7.74 (d, 1 H, J = 2 Hz); 7.83 (d, 1 H, J = 8.4Hz); 8.06 (dd, 1 H, J = 2, 8.4 Hz); 8.42 (s, 1 H).

Reference： [1]Current Patent Assignee: AKAAL PHARMA - WO2010/43000, 2010, A1 Location in patent: Page/Page column 107
[2]Current Patent Assignee: AKAAL PHARMA - WO2010/42998, 2010, A1 Location in patent: Page/Page column 92; 93

8
[ 1379294-98-0 ]
[ 5409-31-4 ]
[ 1201445-09-1 ]

Yield	Reaction Conditions	Operation in experiment
53%	Stage #1: N-hydroxy-1H-indole-5-carboximidamide; 3,4-diethoxybenzoic acid With N-ethyl-N,N-diisopropylamine; bromo-tris(1-pyrrolidinyl)phosphonium hexafluorophosphate In tetrahydrofuran at 20℃; Inert atmosphere; Stage #2: With tetrabutyl ammonium fluoride In toluene for 1h; Reflux; Inert atmosphere;	40.A To a solution of 3,4-diethoxybenzoic acid (0.1 1 g; 0.52 mmol), and the product of Example 7, Step C (0.09 g; 10.52 mmol) in anhydrous THF (2 ml), PyBroP (0.25 g; 0.53 mmol) was added, followed by DIPEA (0.21 ml; 1 .2 mmol), with stirring, at room temperature under N2. After overnight stirring, the mixture was diluted to 15 ml with EtOAc, washed with saturated NH4CI (3 x 5 ml), brine, dried over anhydrous MgSO4 and filtered. The filtrate was evaporated to dryness under reduced pressure and the residue was purified by FCC (SiO2, EtOAc) to give the coupling product. This was suspended in anhydrous toluene (3ml) and 1 M TBAF was added. The resulting mixture was refluxed for 1 h under N2, cooled to room temperature and diluted to 15 ml with EtOAc, washed with H2O, brine, dried over anhydrous MgSO4, filtered and filtrate evaporated to dryness. The residue was purified by crystallization from MeOH, to give the title compound (0.096 g; 53%), as a colourless solid. . 1H-NMR (CDCI3) 1 .5 (m, 6H); 4.19 (m, 4H); 6.66 (s, 1 H); 6.98 (d, 1 H, J = 8.4 Hz); 7.26 (m, 1 H); 7.47 (d, 1 H, J = 8.5 Hz); 7.71 (d, 1 H, J = 1.8 Hz); 7.8 (dd, 1 H, J = 1.8, 8.5 Hz); 8.0 (dd, 1 H, J = 1.3, 8.5 Hz); 8.37 (broad s, 1 H); 8.5 (s, 1 H).

Reference： [1]Current Patent Assignee: AKAAL PHARMA - WO2010/42998, 2010, A1 Location in patent: Page/Page column 101

9
[ 1201448-08-9 ]
[ 5409-31-4 ]
[ 1201446-08-3 ]

Yield	Reaction Conditions	Operation in experiment
71%	Stage #1: 3,4-diethoxybenzoic acid With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 20℃; for 0.333333h; Stage #2: N'-hydroxy-2-(hydroxymethyl)pyridine-4-carboxamidine In N,N-dimethyl-formamide at 20 - 130℃; for 1.08333h; Microwave irradiation;	In a microwave vial, a stirring solution of 3,4-diethoxybenzoic acid(300mg, 1.43mmol) in DMF was treated with HOBt (250 mg, 1.85mmol) and EDCI (354mg, 1.85mmol) at room temperature. The reaction was stirred for 20 min followed by addition, in a single portion, of amidoxime (309mg, 1.85mmol). The reaction was stirred for additional 30 min at room temperature and then heated to 130 0C for 35 min in the initiator. The reaction was diluted using a saturated solution of NaCl and extracted with EtOAc (3X80ml). The organic phase was dried over Na2SO4 anhydrous and concentrated under reduced pressure. The product was purified by column chromatography using CH2Cl2:Me0H (9:1) to offer (4-(5-(3,4-diethoxyphenyl)-l,2,4-oxadiazol-3- yl)pyridin-2-yl)methanol as brown solid in 71% yield (350mg). 1H NMR (400 MHz, CDCl3): δ 8.65 (d, J= 4.8 Hz, IH), 8.00 (s, IH), 7.86 (d, J= 4.8 Hz, IH), 7.70 (dd, J7 = 2.0 Hz, J2 = 8.8 Hz, IH), 7.59 (d, J= 2.0, IH), 6.91 (d, J= 8.8 Hz, IH), 4.85 (s, 2H), 4.16 (q, J= 7.2 Hz, 2H), 4.13 (q, J =7.2 Hz, 2H), 1.49 (t, J = 6.8 Hz, 3H), 1.46 (t, J= 6.8 Hz, 3H); 13C NMR (100 MHz CDCl3): δ 176.54, 167.22, 153.03, 149.36, 148.91, 135.50, 122.23, 120.11, 118.48, 116.05, 112.48, 112.17, 64.90, 64.50, 14.82, 14.73. MS (EI) m/z: 342 (M+), HRMS (EI) for C18H19N3CK

Reference： [1]Current Patent Assignee: SCRIPPS RESEARCH; THE SCRIPPS RES INSTITTUTE - WO2009/151529, 2009, A1 Location in patent: Page/Page column 158-159

10
[ 1093827-51-0 ]
[ 5409-31-4 ]
[ 1093827-52-1 ]

Yield	Reaction Conditions	Operation in experiment
69%	Stage #1: 3,4-diethoxybenzoic acid With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 20℃; for 0.333333h; Stage #2: N',1-dihydroxy-2,3-dihydro-1H-indene-4-carboximidamide In N,N-dimethyl-formamide at 20 - 130℃; for 1.08333h; Microwave irradiation;	To a stirred solution of l-hydroxy-2,3-dihydro-l//-indene-4-carbonitrile (3g, 18.86 mmol) in ethanol (100 mL) were added cautiously over a period of 16h under refluxing conditions hydroxylamine hydrochloride (6.55g, 94.3 mmol) and potassium carbonate (13.03g, 94.3 mmol) in equal portions. The mixture was cooled to room temperature and the solid was filtered. The organic solvent was concentrated under reduced pressure and the crude was recrystallized from ethanol to yield 2.5g (69%) of amidoxime.In a microwave vial, a stirring solution of 3,4-diethoxybenzoic acid (200mg, 0.95mmol) in DMF was treated with HOBt (168 mg, 1.24mmol) and EDCI (237mg, 1.24mmol) at room temperature. The reaction was stirred for 20 min followed by addition, in a single portion, of amidoxime (238mg, 1.24mmol). The reaction was stirred for additional 30 min at room temperature and then heated to 130 °C for 35 min in the initiator. The reaction was diluted using a saturated solution of NaCl and extracted with EtOAc (3X80ml). The organic phase was dried over Na2SO4 anhydrous and concentrated under reduced pressure. The product was purified by column chromatography using CH2Cl2:MeOH (9:1) to offer the product as a white solid in 69% yield (208mg). 1H NMR (400 MHz, CDCl3): «58.10 (d, J= 7.6, IH), 7.78 (dd, Jl = 1.6 Hz, J2 = 8 Hz, IH), 7.67 (d, J= 1.6 Hz, IH), 7.56 (d, J= 7.6 Hz, IH), 7.39 (t, J= 7.6 Hz, IH), 6.97 (d, J= 8.0 Hz, IH), 5.29 (t, J= 6.4 Hz, IH), 4.19 (q, J= 7.2 Hz, 2H), 4.18 (q, J= 7.2 Hz, 2H), 3.51-4.43 (m, IH), 3.22-3.14 (m, IH), 2.59-2.51 (m, IH), 2.04- 1.97 (m, IH), 1.5 (t, J= 7.2 Hz, 3H), 1.49 (t, J= 7.2, 3H); 13C NMR (100 MHz, CDCl3): «5175.2, 168.9, 152.8, 148.9, 146.6, 143.3, 128.9, 127.4, 127.0, 123.8, 122.2, 116.7, 112.7, 112.4, 76.2, 64.9, 64.8, 35.7, 31.5, 14.9, 14.8. MS (EI) m/z 367 (M+), HRMS (EI) for C2,H22N2O4 (M+): calcd 367.1652, found 367.1653.

Reference： [1]Current Patent Assignee: SCRIPPS RESEARCH; THE SCRIPPS RES INSTITTUTE - WO2009/151529, 2009, A1 Location in patent: Page/Page column 157-158

11
[ 55919-73-8 ]
[ 5409-31-4 ]

Yield	Reaction Conditions	Operation in experiment
99%	With water; sodium hydroxide In ethanol at 60℃; for 1.5h;	24.2 Step 2: 3, 4-Diethoxybenzoic acid Step 2: 3, 4-Diethoxybenzoic acid[0794]To a 100 mL two-necked flask were added methyl 3, 4-diethoxybenzoate (2.0 g, 8.92 mmol) , sodium hydroxide (1.79 g, 44.64 mmol) , ethanol (30 mL) and water (15 mL) . The mixture was stirred at 60 for 1.5 hours and concentrated to remove ethanol. To the residue was added hydrochloric acid (1 M) to adjust the pH of the mixuture to 1. The mixture was extracted with ethyl acetate (50 mL × 3) . The organic layers were combined, dried over anhydrous sodium sulfate, and the solvent was removed to give the title compound as a white solid (1.85 g, 99) .[0795]1H NMR (400 MHz, CDCl3) : δ ppm 10.95 (br. s, 1H) , 7.73 (d, J 8.4 Hz, 1H) , 7.59 (s, 1H ) , 6.89 (d, J 8.4 Hz, 1H) , 4.17 -4.14 (m, 4H) , 1.50 -1.45 (m, 6H) and MS-ESI: m/z 211.1 [M+H]+.

Reference： [1]Current Patent Assignee: SHENZHEN DONGYANGGUANG INDUSTRIAL DEVELOPMENT CO LTD - WO2015/161830, 2015, A1 Location in patent: Paragraph 00366

12
[ 5409-31-4 ]
[ 5680-79-5 ]
[ 405148-75-6 ]

Yield	Reaction Conditions	Operation in experiment
79%	Stage #1: 3,4-diethoxybenzoic acid With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 0.5h; Stage #2: glycine ethyl ester hydrochloride With N-ethyl-N,N-diisopropylamine In dichloromethane at 0 - 20℃; for 12h;	24.3 Step 3: Methyl 2- (3, 4-diethoxybenzamido) acetate Step 3: Methyl 2- (3, 4-diethoxybenzamido) acetate[0797]To 80 mL of dichloromethane were added 3, 4-diethoxybenzoic acid (6.37 g, 30.3 mmol) , 1- (3-dimethylaminopropyl) -3-ethylcarbodiimide hydrochloride (8.72 g, 45.5 mmol) and 1-hydroxybenzotriazole (6.15 g, 45.5 mmol) . The mixture was stirred at rt for 30 minutes, then glycine methyl ester hydrochloride (4.57 g, 36.4 mmol) and N, N-diisoproylethylamine (15.9 mL, 91.0 mmol) were added at 0 . The resulting mixture was stirred at rt for 12 hours. The reaction mixture was washed with water (40 mL × 3) . The organic layer was dried over anhydrous sodium sulfate and concentrated, then the residue was purified by silica gel column chromatography (PE/EtOAc (v/v) 1/1) to give the title compound as a white solid (6.73 g, 79) .[0798]1H NMR (400 MHz, CDCl3) : δ ppm 7.41 (s, 1H) , 7.31 (d, J 8.3 Hz, 1H) , 6.84 (d, J 8.3 Hz, 1H ) , 6.72 (br. s, 1H) , 4.19 (s, 2H) , 4.14 -4.08 (m, 4H) , 3.77 (s, 3H) , 1.46 -1.41 (m, 6H) and MS-ESI: m/z 282.1 [M+H]+.

Reference： [1]Current Patent Assignee: SHENZHEN DONGYANGGUANG INDUSTRIAL DEVELOPMENT CO LTD - WO2015/161830, 2015, A1 Location in patent: Paragraph 00367

13
[ 3538-68-9 ]
[ 5409-31-4 ]
2-(3,4-diethoxyphenyl)-5-phenethyl-1,3,4-oxadiazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65%	With trichlorophosphate;Reflux;	General procedure: A mixture of the appropriate hydrazide 66-67, 75-76 or 87 (1 eq,) and the appropriate carboxylic acid 31 or 62-63 (1 eq) in POCl3 (8.5 mlmmol/eq) was heated under reflux over night. The excess POCl3 was removed under reduced pressure, then the residue was poured onto ice. The mixture was extracted with EtOAc (30 mlmmol/eq) and NaHCO3 (25 ml*mmol/eq). The organic layer was dried over MgSO4 and concentrated in vacuum. The crude residue was purified by flash column chromatogaphy to give the pure title compounds.

Reference： [1]European Journal of Medicinal Chemistry,2018,vol. 149,p. 56 - 68

14
[ 121-01-7 ]
[ 5409-31-4 ]
3,4-diethoxy-N-(4-nitro-2-(trifluoromethyl)phenyl)benzamide [ No CAS ]

Reference： [1],2020,vol. 14,p. 371 - 393

15
[ 5409-31-4 ]
[ 122502-94-7 ]
1-[5-(3,4-diethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl}-1H-1,2,3-benzotriazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
79%	With trichlorophosphate at 35℃; for 4h; Sonication; Green chemistry;	Method 2. General procedure: An equimolar mixture of compound 3 (10 mmol) and substituted aryl carboxylic acid (10 mmol) in phosphoryl chloride (10 mL) was sonicated at 35 °C, 40 Hz for 4-6 h in ultrasound bath. Then the reaction mixture was cooled, poured into ice-cold water and neutralized with 20% NaHCO3 solution. The formed solid was filtered, washed with water and recrystallized from ethanol to give the target compound.

Reference： [1]Emre Eyupoglu, Ozan; Keskin, Ilknur; Mermer, Arif; Mervenur Kalender, Semiha; Tuzun, Burak; Volkan Bulbul, Muhammet [Journal of Molecular Liquids, 2022, vol. 359]

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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. 5409-31-4 ]

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[ 5409-31-4 ] Synthesis Path-Upstream 1~1

[ 5409-31-4 ] Synthesis Path-Downstream 1~15

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Carboxylic Acids

Aryls

Ethers

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[ 5409-31-4 ]