[ CAS No. 118452-04-3 ] {[proInfo.proName]}

Name: 118452-04-3|Methyl 2-aminothiazole-4-carboxylate|97%
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Quality Control of [ 118452-04-3 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 118452-04-3 ]

CAS No. :	118452-04-3	MDL No. :	MFCD00622441
Formula :	C₅H₆N₂O₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WYVZZWKIKAKUKV-UHFFFAOYSA-N
M.W :	158.18	Pubchem ID :	840099
Synonyms :

Calculated chemistry of [ 118452-04-3 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.8
TPSA :	93.45 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	-0.54
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	4.39 mg/ml ; 0.0278 mol/l
Class :	Very soluble
Log S (Ali) :	-2.33
Solubility :	0.734 mg/ml ; 0.00464 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.0
Solubility :	15.9 mg/ml ; 0.1 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

Safety of [ 118452-04-3 ]

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 [ 118452-04-3 ]

* 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 [ 118452-04-3 ]
Downstream synthetic route of [ 118452-04-3 ]

[ 118452-04-3 ] Synthesis Path-Upstream 1~13

1
[ 7425-63-0 ]
[ 17356-08-0 ]
[ 118452-04-3 ]

Yield	Reaction Conditions	Operation in experiment
8 g	With copper diacetate In ethanol at 20℃; for 10 h;	A solution of methyl 3-bromo-2-oxo-propanoate (10 g, 51 mmol) and thiourea (4.0 g, 552 mmol) in EtOH (200 mL) was added CuOAc (0.3 g, 2.62 mmol), then stirred at room temperature for 10 h. The mixture was concentrated to give the crude product (16 g). The crude product was basified with NaHC0₃ to pH=8, then extracted with EtOAc (200 mL x 3). The organic layer was washed with H₂0 (100 mL), brine (100 mL), and then dried over anhydrous Na₂S0₄, and then concentrated to give the product Compound AE (8.0 g) as a yellow solid.
8 g	With copper diacetate In ethanol at 20℃; for 10 h;	solution of methyl 3-bromo-2-oxo-propanoate (10 g, 51 mmol) and thiourea (4.0 g, 552 mmol) in EtOH (200 mL) was added CuOAc (0.3 g, 2.62 mmol), then stirred at room temperature for 10 h. The mixture was concentrated to give the crude product (16 g). The crude product was basified with NaHCO₃to pH=8, then extracted with EtOAc (200 mL×3). The organic layer was washed with H₂O (100 mL), brine (100 mL), and then dried over anhydrous Na₂SO₄, and then concentrated to give the product Compound AE (8.0 g) as a yellow solid.

Reference： [1] Synthesis (Germany), 2013, vol. 45, # 10, p. 1300 - 1311
[2] Justus Liebigs Annalen der Chemie, 1951, vol. 571, p. 44,55
[3] Patent: WO2014/37480, 2014, A1, . Location in patent: Page/Page column 125
[4] Patent: US2015/31687, 2015, A1, . Location in patent: Paragraph 0439; 0440

2
[ 5398-36-7 ]
[ 124-41-4 ]
[ 118452-04-3 ]

Yield	Reaction Conditions	Operation in experiment
45%	at 0℃; for 1 h; Cooling with ice	A mixture of 2-amino-thiazole-4-carboxylic acid ethyl ester (38 g, 221 mmol) in methanol (400 mL) was cooled in an ice bath and to it was added 25percent sodium methoxide over 30 minutes. The ice bath was removed after 30 minutes. A few small particles were filtered off and to this yellow solution was added saturated aqueous ammonium chloride and it was concentrated to remove excess methanol. The mixture was adjusted to pH=9.0 with sodium bicarbonate and extracted using 1:1 ether/tetrahydrofuran (3.x.200 mL). The combined organic extracts were washed with water, dried over sodium sulfate and concentrated to give a pale yellow solid which still contained some solvent. It was taken into hexanes, filtered on a 5.5 cm funnel then dried in vacuo to give 2-amino-thiazole-4-carboxylic acid methyl ester as a pale yellow solid (15.6 g, 45percent).

Reference： [1] Patent: US2006/63814, 2006, A1, . Location in patent: Page/Page column 28

3
[ 5398-36-7 ]
[ 118452-04-3 ]

Reference： [1] Patent: US2006/41146, 2006, A1, . Location in patent: Page/Page column 24

4
[ 67-56-1 ]
[ 194663-91-7 ]
[ 118452-04-3 ]

Reference： [1] Heterocycles, 1997, vol. 45, # 7, p. 1299 - 1308

5
[ 67-56-1 ]
[ 194663-93-9 ]
[ 118452-04-3 ]

Reference： [1] Heterocycles, 1997, vol. 45, # 7, p. 1299 - 1308

6
[ 67-56-1 ]
[ 194663-88-2 ]
[ 118452-04-3 ]

Reference： [1] Heterocycles, 1997, vol. 45, # 7, p. 1299 - 1308

7
[ 118452-04-3 ]
[ 118452-02-1 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1988, vol. 25, p. 623 - 633

8
[ 118452-04-3 ]
[ 5722-93-0 ]
[ 877997-99-4 ]

Yield	Reaction Conditions	Operation in experiment
96.2%	With 4-methyl-morpholine; 2,4-diphenoxy-6-chloro-s-triazine In tetrahydrofuran at 20℃; for 3.33333 h; Cooling with ice	39.8 g of the preparation of Example 2-3Hydroxy-4,5-dimethoxybenzoic acid(0.2 mol), and 38 g of methyl 2-aminothiazole-4-carboxylate(0.24 mol)And 89.9 g4,6-diphenoxy-2-chloro-1,3,5-triazine(0.3 mol)Was suspended in a reaction flask equipped with 800 mL of tetrahydrofuran, and a mixed solution of 50.6 N-methylmorpholine (0.5 mol) and 200 mL of tetrahydrofuran was added dropwise with stirring in an ice-water bath. After completion of the dropwise addition over 20 minutes, stirring was continued for 1 hour, And the mixture was stirred at room temperature for 2 hours. Stirring was stopped, the reaction solution was added to the water beating, ice bath crystallization, filtration, drying under vacuum to obtain a white solid65.1 g of methyl 2 - [(2-hydroxy-4,5-dimethoxybenzoyl) amino] -4-thiazolecarboxylate was obtained in 96.2percent yield and HPLC purity of 99.8percent.

Reference： [1] Patent: CN106316979, 2017, A, . Location in patent: Paragraph 0050; 0051; 0052; 0053; 0054; 0055

9
[ 118452-04-3 ]
[ 877997-98-3 ]
[ 877997-99-4 ]

Yield	Reaction Conditions	Operation in experiment
11.9 g	With triphenylborane In toluene at 100 - 105℃; Inert atmosphere	250 ml reaction flask is added 2-hydroxy -4,5-dimethoxy-phenyl ester formate [formula (3)] (10.4g), AK01 (7.2g, , triphenyl borate (12.5g), toluene (50 ml), protection of nitrogen, the temperature rising to 100-105°C, thermal insulation reaction 3.5-4h, a sampling detection, the reaction is complete (if not the reaction is complete to continue to heat insulation reaction 0.5h) rear, cooling to 40-50°C, by adding methanol (100 ml), to continue cooling to 15-25°C, thermal crystallization 0.5-1h, filtering, the filter cake methanol 20 ml washing, drying, 40 °C blast drying to constant weight, receiving, shall be 2 - [(2-hydroxy -4,5-dimethoxy-benzoyl) amino] - 1,3-thiazole-4-carboxylic acid methyl ester 11.9 g.

Reference： [1] Patent: US2013/253222, 2013, A1, . Location in patent: Paragraph 0040; 0041
[2] Patent: CN105439977, 2016, A, . Location in patent: Paragraph 0018

10
[ 118452-04-3 ]
[ 877997-99-4 ]

Reference： [1] Patent: EP1792888, 2007, A1,
[2] Patent: WO2006/22252, 2006, A1, . Location in patent: Page/Page column 13

11
[ 118452-04-3 ]
[ 877997-99-4 ]

Yield	Reaction Conditions	Operation in experiment
4.95 g	for 6 h; Reflux	Will be triphosgene 3.0g dissolved in 15ml CH2Cl2 placed in four bottles, N2 gas flow, 2-Hydroxy-4,5-dimethoxybenzoic acid (3.0 g) Dissolved in 30 ml of CH2Cl2 and 6 ml of pyridine, In the ice salt bath into the four bottles of temperature control 0-5 °C. 20min dropping finished, keep the low temperature stirring for 1h. And then stirred at room temperature (20 °C) overnight, After 24 hours to stop the reaction. At room temperature steamed to constant weight, A solution of 3.5 g of methyl 2-aminothiazole-4-carboxylate and 30 ml of 1,2-dichloroethane, Heated to reflux, reaction 6h. Stop after drying the solvent, Add 30ml methanol back to filter the white solid 4.1g, The mother liquor was evaporated to dryness and 20 ml of methanol was added to the filter to obtain 0.85 g of a white solid. The combined solid was 4.95 g and the yield was 97percent.

Reference： [1] Patent: CN103387552, 2016, B, . Location in patent: Paragraph 0031-0033

12
[ 118452-04-3 ]
[ 24424-99-5 ]
[ 850429-62-8 ]

Yield	Reaction Conditions	Operation in experiment
95%	at 20℃;	To a solution of 2-amino-thiazole-4-carboxylic acid methyl ester (prepared as described in example 3, step 2) (10.0 g, 63.22 mmol) in 1:1 dichloromethane/tetrahydrofuran (200 mL) was added di-tert-butyl dicarbonate (15.2 g, 69.64 mmol) followed by 4-(dimethylamino)-pyridine (1.5 g, 12.30 mmol). The solution was stirred overnight at room temperature. The reaction was partitioned between ethyl acetate and 10percent w/v aqueous citric acid. The organic layer was washed with water, brine and dried over sodium sulfate. Solvents were removed and the crude was passed through a plug of silica gel eluted with 2:3 ethyl acetate/hexanes to give 2-tert-butoxycarbonylamino-thiazole-4-carboxylic acid methyl ester as an oil (15.5 g, 95percent).
86%	With dmap In thiophene; dichloromethane at 20℃; for 12 h;	To a solution of 2-amino-l,3-thiazole-4-carboxylate (20 g, 126 mmol) and 4- dimethylaminopyridine (1.54 g, 12.6 mmol) in dichloromethane/ tetrahydrofuran (200 mL/200 mL) was added di-teri-butyl dicarbonate (33 g, 151 mmol). The resulting solution was stirred for 12 h at room temperature and then concentrated in vacuo. The residue was purified by chromatography with ethyl acetate/petroleum ether (1/2) to afford methyl 2-[[(tert-butoxy)carbonyl]aniino]-l,3-thiazole-4- carboxylate (28 g, 86percent) as an off-white solid. LCMS (ESI): M+H⁺ = 259.0.
20 g	With dmap In dichloromethane at 20℃;	To a mixture of Compound AE (15g, 87 mmol) in DCM (200 mL) was added (Boc)₂0 (28.48 g, 130.65 mmol) and DMAP (0.37 g). The mixture was stirred at room temperature overnight. After diluted with EA (200 mL), the mixture was washed with water, aq. NaHC0₃ (100 mL). The organic layer was dried and then concentrated to afford light yellow oil. The residue was purified by column chromatography in silica gel (PE:EA=10: 1) to give Compound AF (20.0 g ) as light yellow oil.

Reference： [1] Patent: US2006/63814, 2006, A1, . Location in patent: Page/Page column 61
[2] Patent: WO2015/52226, 2015, A1, . Location in patent: Paragraph 0487
[3] Patent: WO2014/37480, 2014, A1, . Location in patent: Page/Page column 125; 126

13
[ 118452-04-3 ]
[ 541-16-2 ]
[ 850429-62-8 ]

Yield	Reaction Conditions	Operation in experiment
20 g	With dmap In dichloromethane at 20℃;	To a mixture of Compound AE (15 g, 87 mmol) in DCM (200 mL) was added (Boc)₂O (28.48 g, 130.65 mmol) and DMAP (0.37 g). The mixture was stirred at room temperature overnight. After diluted with EA (200 mL), the mixture was washed with water, aq. NaHCO₃(100 mL). The organic layer was dried and then concentrated to afford light yellow oil. The residue was purified by column chromatography in silica gel (PE:EA=10:1) to give Compound AF (20.0 g) as light yellow oil.

Reference： [1] Patent: US2015/31687, 2015, A1, . Location in patent: Paragraph 0439; 0441

[ 118452-04-3 ] Synthesis Path-Downstream 1~12

1
[ 7425-63-0 ]
[ 17356-08-0 ]
[ 118452-04-3 ]

Yield	Reaction Conditions	Operation in experiment
8 g	With copper diacetate; In ethanol; at 20℃; for 10h;	A solution of <strong>[7425-63-0]methyl 3-bromo-2-oxo-propanoate</strong> (10 g, 51 mmol) and thiourea (4.0 g, 552 mmol) in EtOH (200 mL) was added CuOAc (0.3 g, 2.62 mmol), then stirred at room temperature for 10 h. The mixture was concentrated to give the crude product (16 g). The crude product was basified with NaHC03 to pH=8, then extracted with EtOAc (200 mL x 3). The organic layer was washed with H20 (100 mL), brine (100 mL), and then dried over anhydrous Na2S04, and then concentrated to give the product Compound AE (8.0 g) as a yellow solid.
8 g	With copper diacetate; In ethanol; at 20℃; for 10h;	solution of <strong>[7425-63-0]methyl 3-bromo-2-oxo-propanoate</strong> (10 g, 51 mmol) and thiourea (4.0 g, 552 mmol) in EtOH (200 mL) was added CuOAc (0.3 g, 2.62 mmol), then stirred at room temperature for 10 h. The mixture was concentrated to give the crude product (16 g). The crude product was basified with NaHCO3 to pH=8, then extracted with EtOAc (200 mL×3). The organic layer was washed with H2O (100 mL), brine (100 mL), and then dried over anhydrous Na2SO4, and then concentrated to give the product Compound AE (8.0 g) as a yellow solid.

Reference： [1]Synthesis,2013,vol. 45,p. 1300 - 1311
[2]Justus Liebigs Annalen der Chemie,1951,vol. 571,p. 44,55
[3]Patent: WO2014/37480,2014,A1 .Location in patent: Page/Page column 125
[4]Patent: US2015/31687,2015,A1 .Location in patent: Paragraph 0439; 0440

2
[ 118452-04-3 ]
[ 118452-02-1 ]

Reference： [1]Journal of Heterocyclic Chemistry,1988,vol. 25,p. 623 - 633

3
[ 118452-04-3 ]
[ 24424-99-5 ]
[ 850429-62-8 ]

Yield	Reaction Conditions	Operation in experiment
95%	dmap; In tetrahydrofuran; dichloromethane; at 20℃;	To a solution of 2-amino-thiazole-4-carboxylic acid methyl ester (prepared as described in example 3, step 2) (10.0 g, 63.22 mmol) in 1:1 dichloromethane/tetrahydrofuran (200 mL) was added di-tert-butyl dicarbonate (15.2 g, 69.64 mmol) followed by 4-(dimethylamino)-pyridine (1.5 g, 12.30 mmol). The solution was stirred overnight at room temperature. The reaction was partitioned between ethyl acetate and 10% w/v aqueous citric acid. The organic layer was washed with water, brine and dried over sodium sulfate. Solvents were removed and the crude was passed through a plug of silica gel eluted with 2:3 ethyl acetate/hexanes to give 2-tert-butoxycarbonylamino-thiazole-4-carboxylic acid methyl ester as an oil (15.5 g, 95%).
86%	With dmap; In thiophene; dichloromethane; at 20℃; for 12.0h;	To a solution of 2-amino-l,3-thiazole-4-carboxylate (20 g, 126 mmol) and 4- dimethylaminopyridine (1.54 g, 12.6 mmol) in dichloromethane/ tetrahydrofuran (200 mL/200 mL) was added di-teri-butyl dicarbonate (33 g, 151 mmol). The resulting solution was stirred for 12 h at room temperature and then concentrated in vacuo. The residue was purified by chromatography with ethyl acetate/petroleum ether (1/2) to afford methyl 2-[[(tert-butoxy)carbonyl]aniino]-l,3-thiazole-4- carboxylate (28 g, 86%) as an off-white solid. LCMS (ESI): M+H+ = 259.0.
20 g	With dmap; In dichloromethane; at 20℃;	To a mixture of Compound AE (15g, 87 mmol) in DCM (200 mL) was added (Boc)20 (28.48 g, 130.65 mmol) and DMAP (0.37 g). The mixture was stirred at room temperature overnight. After diluted with EA (200 mL), the mixture was washed with water, aq. NaHC03 (100 mL). The organic layer was dried and then concentrated to afford light yellow oil. The residue was purified by column chromatography in silica gel (PE:EA=10: 1) to give Compound AF (20.0 g ) as light yellow oil.

With dmap; triethylamine; In dichloromethane; at 20℃; for 1.5h;

General procedure: To the solution of 4-sulfamoylbenzoic acid (200 mg, 0.53 mmol) inMeOH (8 mL) added SOCl2 (1348 muL, 1.84 mmol) at 0 C. The mixturewas stirred at 40 C for 2 h, and then concentrated. Ester (214 mg,1.00 mmol) and (Boc)2O (238 mg, 1.09 mmol) were dissolved in DCM(8 mL). Et3N (138 muL, 1 mmol) and DMAP (12.2 mg, 0.1 mmol) wereadded and the mixture was stirred at rt. for 1.5 h. The solution wasconcentrated and purified to afford methyl 4-(N-(tert-butoxycarbonyl)sulfamoyl)benzoate. DIBAL-H (2 mL, 2 mmol) was added slowly tomethyl benzoate (300 mg, 1.00 mmol) in DCM (8 mL) at -78 C and themixture was stirred at -78 C for 2 h. The reaction was quenched by MeOH (2 mL), and then warmed to 0 C and added 10% citric acidunder stirring. The mixture was extracted with DCM, and the organicswere washed, dried, concentrated and purified to afford 4-formylbenzenesulfonamide.Using 4-formylbenzenesulfonamide, thecompound 44 was obtained from 5 by the general procedure as above.To the solution of 44 (95 mg, 0.20 mmol) in DCM (4 mL) added TFA(300 muL, 0.04 mmol). The mixture was stirred at rt. for 1 h. The solutionwas adjusted to pH 7-8 by NaHCO3. The mixture was extracted withEA, and the organics were washed, dried, concentrated and purified toafford 17, 54% yield for five steps, 94.0% HPLC purity.

Reference： [1]Patent: US2006/63814,2006,A1 .Location in patent: Page/Page column 61
[2]Patent: WO2015/52226,2015,A1 .Location in patent: Paragraph 0487
[3]Patent: WO2014/37480,2014,A1 .Location in patent: Page/Page column 125; 126
[4]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 1087 - 1098

4
[ 118452-04-3 ]
2-hydroxy-4,5-dimethoxybenzoic acid 4-nitrophenyl ester [ No CAS ]
[ 877997-99-4 ]

Yield	Reaction Conditions	Operation in experiment
80%	In methanol; 5,5-dimethyl-1,3-cyclohexadiene; argon;	Example 6 Synthesis of 2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4 -carboxylic acid methyl ester (5a) In 1 mL of xylene were suspended 200 mg of 2-hydroxy-4,5-dimethoxybenzoic acid 4-nitrophenyl ester and 119mg of 2-amino-1, 3-thiazole-4-carboxylic acidmethyl ester in a stream of argon, which was then heat stirred at 130C for 12 hours. The reaction liquid was allowed to stand to cool, to which 1 mL of methanol was then added, followed by heating to reflux for one hour. The resultant reaction liquid was allowed to stand to cool, followed by collecting the precipitated crystal by filtration at 30C or lower before drying under reduced pressure to provide 180 mg of the title compound (5a) at a yield of 80%.

Reference： [1]Patent: EP1792888,2007,A1
[2]Patent: WO2006/22252,2006,A1 .Location in patent: Page/Page column 13

5
[ 118452-04-3 ]
[ 877997-98-3 ]
[ 877997-99-4 ]

Yield	Reaction Conditions	Operation in experiment
	With triphenylborane; In toluene; at 100℃; for 3.0h;Inert atmosphere;	(2) Phenyl 2-hydroxy-4,5-dimethoxybenzoate (5.0 g), methyl 2-amino-1,3-thiazole-4-carboxylate (3.75 g), and (PhO)3B (5.49 g) were suspended in toluene (25 g) under a stream of argon, and the resultant suspension was stirred under heating at 100 C. for three hours. Methanol (25 g) was added dropwise to the reaction mixture at 70 C., and then the resultant mixture was refluxed for one hour. The mixture was cooled, and stirred at 30 C. or lower for one hour. Thereafter, the precipitated crystals were filtrated, and then dried at 60 C. under reduced pressure, to thereby produce 2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxylic acid methyl ester monomethanol solvate (6.49 g) at a yield of 96%. The 2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxylic acid methyl ester monomethanol solvate was found to have a purity of 99.78% as determined through HPLC (i.e., very high purity). [0041] 1H-NMR(DMSO-d6, delta): 3.19(s,3H), 3.79(s,3H), 3.83(s,3H), 3.84(s,3H), 4.05-4.15(bs,1H), 6.61(s,1H), 7.63(s,1H), 8.13(s,1H), 11.77(s,1H), 12.40(s,1H). [0042] Furthermore, drying was carried out at 100 C. under reduced pressure, to thereby produce 2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxylic acid methyl ester. [0043] 1H-NMR(DMSO-d6, delta): 3.79(s,3H), 3.83(s,3H), 3.84(s,3H), 6.61(s,1H), 7.63(s,1H), 8.13(s,1H), 11.77(s,1H), 12.40(s,1H).
11.9 g	With triphenylborane; In toluene; at 100 - 105℃;Inert atmosphere;	250 ml reaction flask is added 2-hydroxy -4,5-dimethoxy-phenyl ester formate [formula (3)] (10.4g), AK01 (7.2g, , triphenyl borate (12.5g), toluene (50 ml), protection of nitrogen, the temperature rising to 100-105C, thermal insulation reaction 3.5-4h, a sampling detection, the reaction is complete (if not the reaction is complete to continue to heat insulation reaction 0.5h) rear, cooling to 40-50C, by adding methanol (100 ml), to continue cooling to 15-25C, thermal crystallization 0.5-1h, filtering, the filter cake methanol 20 ml washing, drying, 40 C blast drying to constant weight, receiving, shall be 2 - [(2-hydroxy -4,5-dimethoxy-benzoyl) amino] - 1,3-thiazole-4-carboxylic acid methyl ester 11.9 g.

Reference： [1]Patent: US2013/253222,2013,A1 .Location in patent: Paragraph 0040; 0041
[2]Patent: CN105439977,2016,A .Location in patent: Paragraph 0018

6
[ 118452-04-3 ]
[ 40283-41-8 ]

Yield	Reaction Conditions	Operation in experiment
99.1%	With sodium hydroxide; In tetrahydrofuran; at 20℃; for 2h;	To a suspension of compound 150 (125 g, 0.525 mol) in THF (2500 mL) was added dropwise NaOH solution (63 gin 790 mL water) over one hour period. The resulting mixture was stirred at room temperature for 2 hours. The solvent was evaporated and the residue was treatedwith 2 N HCl (770 mL), filtered and dried to give compound 120 (75 g, 99.1 %) as a yellow solid.1H NMR (300 MHz, DMSO): 8 7.38 (s, 1H), 7.13 (brs, 2H).

Reference： [1]Patent: WO2013/110578,2013,A1 .Location in patent: Page/Page column 47

7
[ 118452-04-3 ]
[ 541-16-2 ]
[ 850429-62-8 ]

Yield	Reaction Conditions	Operation in experiment
20 g	With dmap; In dichloromethane; at 20℃;	To a mixture of Compound AE (15 g, 87 mmol) in DCM (200 mL) was added (Boc)2O (28.48 g, 130.65 mmol) and DMAP (0.37 g). The mixture was stirred at room temperature overnight. After diluted with EA (200 mL), the mixture was washed with water, aq. NaHCO3 (100 mL). The organic layer was dried and then concentrated to afford light yellow oil. The residue was purified by column chromatography in silica gel (PE:EA=10:1) to give Compound AF (20.0 g) as light yellow oil.

Reference： [1]Patent: US2015/31687,2015,A1 .Location in patent: Paragraph 0439; 0441

8
[ 118452-04-3 ]
[ 5722-93-0 ]
[ 877997-99-4 ]

Yield	Reaction Conditions	Operation in experiment
96.2%	With 4-methyl-morpholine; 2,4-diphenoxy-6-chloro-s-triazine; In tetrahydrofuran; at 20℃; for 3.33333h;Cooling with ice;	39.8 g of the preparation of Example 2-3Hydroxy-4,5-dimethoxybenzoic acid(0.2 mol), and 38 g of methyl 2-aminothiazole-4-carboxylate(0.24 mol)And 89.9 g4,6-diphenoxy-2-chloro-1,3,5-triazine(0.3 mol)Was suspended in a reaction flask equipped with 800 mL of tetrahydrofuran, and a mixed solution of 50.6 N-methylmorpholine (0.5 mol) and 200 mL of tetrahydrofuran was added dropwise with stirring in an ice-water bath. After completion of the dropwise addition over 20 minutes, stirring was continued for 1 hour, And the mixture was stirred at room temperature for 2 hours. Stirring was stopped, the reaction solution was added to the water beating, ice bath crystallization, filtration, drying under vacuum to obtain a white solid65.1 g of methyl 2 - [(2-hydroxy-4,5-dimethoxybenzoyl) amino] -4-thiazolecarboxylate was obtained in 96.2% yield and HPLC purity of 99.8%.

Reference： [1]Patent: CN106316979,2017,A .Location in patent: Paragraph 0050; 0051; 0052; 0053; 0054; 0055

9
[ 118452-04-3 ]
C₁₀H₈O₆ [ No CAS ]
[ 877997-99-4 ]

Yield	Reaction Conditions	Operation in experiment
4.95 g	In 1,2-dichloro-ethane; for 6.0h;Reflux;	Will be triphosgene 3.0g dissolved in 15ml CH2Cl2 placed in four bottles, N2 gas flow, 2-Hydroxy-4,5-dimethoxybenzoic acid (3.0 g) Dissolved in 30 ml of CH2Cl2 and 6 ml of pyridine, In the ice salt bath into the four bottles of temperature control 0-5 C. 20min dropping finished, keep the low temperature stirring for 1h. And then stirred at room temperature (20 C) overnight, After 24 hours to stop the reaction. At room temperature steamed to constant weight, A solution of 3.5 g of methyl 2-aminothiazole-4-carboxylate and 30 ml of 1,2-dichloroethane, Heated to reflux, reaction 6h. Stop after drying the solvent, Add 30ml methanol back to filter the white solid 4.1g, The mother liquor was evaporated to dryness and 20 ml of methanol was added to the filter to obtain 0.85 g of a white solid. The combined solid was 4.95 g and the yield was 97%.

Reference： [1]Patent: CN103387552,2016,B .Location in patent: Paragraph 0031-0033

10
[ 67-56-1 ]
[ 40283-41-8 ]
[ 118452-04-3 ]

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride; at 0 - 40℃; for 2h;	General procedure: To the solution of 4-sulfamoylbenzoic acid (200 mg, 0.53 mmol) inMeOH (8 mL) added SOCl2 (1348 muL, 1.84 mmol) at 0 C. The mixturewas stirred at 40 C for 2 h, and then concentrated. Ester (214 mg,1.00 mmol) and (Boc)2O (238 mg, 1.09 mmol) were dissolved in DCM(8 mL). Et3N (138 muL, 1 mmol) and DMAP (12.2 mg, 0.1 mmol) wereadded and the mixture was stirred at rt. for 1.5 h. The solution wasconcentrated and purified to afford methyl 4-(N-(tert-butoxycarbonyl)sulfamoyl)benzoate. DIBAL-H (2 mL, 2 mmol) was added slowly tomethyl benzoate (300 mg, 1.00 mmol) in DCM (8 mL) at -78 C and themixture was stirred at -78 C for 2 h. The reaction was quenched by MeOH (2 mL), and then warmed to 0 C and added 10% citric acidunder stirring. The mixture was extracted with DCM, and the organicswere washed, dried, concentrated and purified to afford 4-formylbenzenesulfonamide.Using 4-formylbenzenesulfonamide, thecompound 44 was obtained from 5 by the general procedure as above.To the solution of 44 (95 mg, 0.20 mmol) in DCM (4 mL) added TFA(300 muL, 0.04 mmol). The mixture was stirred at rt. for 1 h. The solutionwas adjusted to pH 7-8 by NaHCO3. The mixture was extracted withEA, and the organics were washed, dried, concentrated and purified toafford 17, 54% yield for five steps, 94.0% HPLC purity.

Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 1087 - 1098

11
[ 118452-04-3 ]
[ 914348-76-8 ]

Yield	Reaction Conditions	Operation in experiment
	With N-chloro-succinimide; In acetonitrile; at 80.0℃;Inert atmosphere;	A mixture of methyl 2-aminothiazole- 4-carboxylate (10.00 g, 63.2 mmol) in MeCN (125 mL) was added NCS (8.86 g, 66.4 mmol) room temperature. The mixture was stirred at 80 C overnight. The mixture was concentrated to about 30 mL. The remaining mixture was filtered, and the filter cake was collected, dried under vacuum to give the title compound as brown solid. MS (ESI): mass calcd. for C5H5ClN2O2S, 192.0; m/z found, 192.9 [M+H]+.1H NMR (400 MHz, CDCl3) δ 5.46 (br s, 2H), 3.91 (s, 3H) ppm.
	With N-chloro-succinimide; In acetonitrile; at 80.0℃; for 12.0h;	To a solution of methyl 2-aminothiazole-4-carboxylate (2 g, 12.64 mmol, 1 eq) in ACN (40 mL) was added NCS (3.38 g, 25.29 mmol, 2 eq). The mixture was stirred at 80 C for 12 h. The reaction mixture was quenched by addition of water (50 mL), extracted with EtOAc (30 mL x 3). The combined organic layers were washed with brine (10 mL), dried over NaiSCL, filtered and concentrated under reduced pressure to yield a residue which was purified by flash silica gel chromatography (from PE/EtOAc = 1/0 to 1/1, TLC: PE/EtOAc = 1/1, Rf= 0.30) to yield methyl 2-amino-5-chloro-thiazole-4-carboxylate (2.1 g, 7.95 mmol, 62.9% yield, 72.9% purity) as a yellow solid. NMR (400 MHz, CDCh) d ppm 8.73-8.42 (m, 2H), 0.07 (s, 3H); ES-LCMS m/z 193.2, 195.2 [M+H] .

Reference： [1]Patent: WO2021/70132,2021,A1 .Location in patent: Page/Page column 200; 387-388
[2]Patent: WO2021/127302,2021,A1 .Location in patent: Paragraph 00162; 00300

12
[ 118452-04-3 ]
[ 1784463-68-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: N-chloro-succinimide / acetonitrile / 12 h / 80 °C 2: tert.-butylnitrite / tetrahydrofuran / 1 h / 60 °C

Reference： [1]Current Patent Assignee: IKENA ONCOLOGY INC - WO2021/127302, 2021, A1

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Methyl 2-(2-hydroxy-4,5-dimethoxybenzamido)thiazole-4-carboxylate

[ 490-64-2 ]

2,4,5-Trimethoxybenzoic acid

[ 93-07-2 ]

3,4-Dimethoxybenzoic acid

[ 5722-93-0 ]

2-Hydroxy-4,5-dimethoxybenzoic acid

[ 5398-36-7 ]

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[ CAS No. 118452-04-3 ] {[proInfo.proName]}

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[ 118452-04-3 ] Synthesis Path-Upstream 1~13

[ 118452-04-3 ] Synthesis Path-Downstream 1~12

Pharmaceutical Intermediates of [ 118452-04-3 ]

Acotiamide Intermediates

Related Functional Groups of [ 118452-04-3 ]

Esters

Amines

Related Parent Nucleus of [ 118452-04-3 ]

Thiazoles

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Pharmaceutical Intermediates of
[ 118452-04-3 ]

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[ 118452-04-3 ]

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[ 118452-04-3 ]