[ CAS No. 17583-10-7 ]

Name: 17583-10-7|2-Amino-5,6-dihydrobenzo[d]thiazol-7(4H)-one|98%
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Product Details of [ 17583-10-7 ]

CAS No. :	17583-10-7	MDL No. :	MFCD00460519
Formula :	C₇H₈N₂OS	Boiling Point :	376°C at 760 mmHg
Linear Structure Formula :	-	InChI Key :	-
M.W :	168.22 g/mol	Pubchem ID :	587850
Synonyms :

Calculated chemistry of of [ 17583-10-7 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.37
TPSA :	84.22 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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	-0.03
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	2.15 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (Ali) :	-2.43
Solubility :	0.625 mg/ml ; 0.00371 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	1.99 mg/ml ; 0.0119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Safety of [ 17583-10-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 17583-10-7 ]

* 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 [ 17583-10-7 ]
Downstream synthetic route of [ 17583-10-7 ]

[ 17583-10-7 ] Synthesis Path-Upstream 1~9

1
[ 60060-44-8 ]
[ 17356-08-0 ]
[ 17583-10-7 ]

Yield	Reaction Conditions	Operation in experiment
91%	With pyridine In methanol for 4 h; Reflux	Step-ii: 2-amino-5,6-dihydrobenzo[dlthiazol-7(4H)-one To a 100 mL round bottom flask, were added 2-bromocyclohexane- 1,3-dione ( 1.0 g, 5.23 mmol) and methanol (15 mL). To the same flask, thiourea (0.0.397 g, 5.23 mmol) and pyridine (0.412 g, 5.23 mmol) were added. The reaction mixture was stirred at reflux temperature for 4 h. The volatiles were evaporated under reduced pressure to get residue. The residue was dissolved in water and stirred for 5 min. to get precipitate. The precipitate was collected by filtration and washed with water to get the title compound [0.8 g, 91 percent].H NMR (300 MHz, DMSO-de): δ 8.12 (brs, 2H), 2.69 (t, 2H), 2.38 (t, 2H), 2.02 (m, 2H); LC-MS (ESI): 168.9 [M+H]⁺.
47%	Stage #1: for 3 h; Heating / reflux Stage #2: With ammonia In water	2-Amino-S, 6-dihydro-4H-benzothiazol-7-one A solution of 2-bromo-cyclohexane-1, 3-dione (1.0 g, 5.2 mmol) and thiourea (0.4 g, 5.2 mmol) in anhydrous ETOH (7 mL) was heated under reflux for 3 h. The reaction mixture was cooled, concentrated under vacuum, and washed with Et2O (20 mL). The residue was dissolved in H20 (10 mL) and 6 M aq NH40H (4 mL) was added dropwise. The yellow precipitate was collected, dried, and crystallised from ETOH to afford the titl compound as yellow crystals (0.41 g, 47 percent)
42%	Reflux	Step 2; To a suspension of thiourea (3.8 g) in ethanol (100 mL), 74 (9.5 g, 50 mmol) was added. The suspension was then stirred under reflux overnight. The reaction mixture was cooled, filtered, and then washed sequentially with water and ethanol to yield 75 as a yellow solid (3.1 g, y. 42percent). ¹H-NMR (300 Mz) (DMSO): 1.99-2.05 (m, 2H), 2.39 (t, J = 5.5 Hz, 2H), 2.70 (t, J = 6 Hz, 2H), 8.55-8.66 (m, 2H).

Reference： [1] Patent: WO2015/101928, 2015, A1, . Location in patent: Page/Page column 100
[2] Journal of Medicinal Chemistry, 2010, vol. 53, # 5, p. 2136 - 2145
[3] Pharmaceutical Chemistry Journal, 1993, vol. 27, # 7, p. 500 - 503[4] Khimiko-Farmatsevticheskii Zhurnal, 1993, vol. 27, # 7, p. 37 - 39
[5] Patent: WO2005/5438, 2005, A1, . Location in patent: Page/Page column 36
[6] Patent: EP2426135, 2012, A1, . Location in patent: Page/Page column 119
[7] Zeitschrift fuer Chemie (Stuttgart, Germany), 1967, vol. 7, p. 422
[8] Patent: US2007/238746, 2007, A1, . Location in patent: Page/Page column 27
[9] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 17, p. 3575 - 3581
[10] European Journal of Medicinal Chemistry, 2017, vol. 139, p. 128 - 152

2
[ 70-11-1 ]
[ 17583-10-7 ]

Reference： [1] Patent: US6043373, 2000, A,

3
[ 60060-44-8 ]
[ 17583-10-7 ]

Reference： [1] Patent: US2003/153568, 2003, A1,

4
[ 1378834-30-0 ]
[ 17356-08-0 ]
[ 17583-10-7 ]

Reference： [1] Patent: US2007/244104, 2007, A1, . Location in patent: Page/Page column 14

5
[ 60060-44-8 ]
[ 17583-10-7 ]

Reference： [1] Tetrahedron Letters, 2012, vol. 53, # 39, p. 5265 - 5269

6
[ 765-87-7 ]
[ 17583-10-7 ]

Reference： [1] Journal of Medicinal Chemistry, 2015, vol. 58, # 6, p. 2764 - 2778

7
[ 24829-91-2 ]
[ 17356-08-0 ]
[ 17583-10-7 ]

Reference： [1] Journal of Medicinal Chemistry, 2015, vol. 58, # 6, p. 2764 - 2778

8
[ 17356-08-0 ]
[ 17583-10-7 ]

Reference： [1] Monatshefte fuer Chemie, 1993, vol. 124, # 6/7, p. 763 - 774

9
[ 17356-08-0 ]
[ 17583-10-7 ]

Reference： [1] Patent: WO2006/40279, 2006, A1, . Location in patent: Page/Page column 129

[ 17583-10-7 ] Synthesis Path-Downstream 1~31

1
[ 60060-44-8 ]
[ 17356-08-0 ]
[ 17583-10-7 ]

Yield	Reaction Conditions	Operation in experiment
91%	With pyridine; In methanol; for 4h;Reflux;	Step-ii: 2-amino-5,6-dihydrobenzo[dlthiazol-7(4H)-one To a 100 mL round bottom flask, were added 2-bromocyclohexane- 1,3-dione ( 1.0 g, 5.23 mmol) and methanol (15 mL). To the same flask, thiourea (0.0.397 g, 5.23 mmol) and pyridine (0.412 g, 5.23 mmol) were added. The reaction mixture was stirred at reflux temperature for 4 h. The volatiles were evaporated under reduced pressure to get residue. The residue was dissolved in water and stirred for 5 min. to get precipitate. The precipitate was collected by filtration and washed with water to get the title compound [0.8 g, 91 percent]. H NMR (300 MHz, DMSO-de): delta 8.12 (brs, 2H), 2.69 (t, 2H), 2.38 (t, 2H), 2.02 (m, 2H); LC-MS (ESI): 168.9 [M+H]+.
47%		2-Amino-S, 6-dihydro-4H-benzothiazol-7-one A solution of 2-bromo-cyclohexane-1, 3-dione (1.0 g, 5.2 mmol) and thiourea (0.4 g, 5.2 mmol) in anhydrous ETOH (7 mL) was heated under reflux for 3 h. The reaction mixture was cooled, concentrated under vacuum, and washed with Et2O (20 mL). The residue was dissolved in H20 (10 mL) and 6 M aq NH40H (4 mL) was added dropwise. The yellow precipitate was collected, dried, and crystallised from ETOH to afford the titl compound as yellow crystals (0.41 g, 47 percent)
42%	In ethanol;Reflux;	Step 2; To a suspension of thiourea (3.8 g) in ethanol (100 mL), 74 (9.5 g, 50 mmol) was added. The suspension was then stirred under reflux overnight. The reaction mixture was cooled, filtered, and then washed sequentially with water and ethanol to yield 75 as a yellow solid (3.1 g, y. 42percent). 1H-NMR (300 Mz) (DMSO): 1.99-2.05 (m, 2H), 2.39 (t, J = 5.5 Hz, 2H), 2.70 (t, J = 6 Hz, 2H), 8.55-8.66 (m, 2H).

	With bromine; In ethanol; at 20℃; for 2h;Heating / reflux;	Synthesis of Intermediate Compound (IV) 112 g (1.0 mol) 1,3-cyclohexanedione are suspended in 700 mL ice water and 51.6 mL (1.0 mol) bromine are added dropwise at 0° C. within 45 minutes. The suspension is stirred for 3.5 hours at max. 10° C. Then it is suction filtered and the solid is stirred in 800 mL water, suction filtered, washed with 3 L water and dried. The solid obtained is recrystallised from ethanol. Yield: 37 g (m.p.: 159-160° C.) 15.5 g (0.2 mol) thiourea are placed in 200 mL ethanol at ambient temperature. To this suspension are added batchwise 37.1 g (0.2 mol) of the intermediate described above, then the mixture is rinsed with 60 mL ethanol. The solution that gradually forms is refluxed for 2 hours with stirring and then evaporated down. The residue is extracted with water and diethyl ether, the aqueous phase is made basic with sodium carbonate solution. The resulting solid is suction filtered, washed with water, then stirred with methanol and evaporated to dryness. Yield: 22 g (m.p.: 265-268° C.) 230 mL (2.4 mol) acetic anhydride are placed at ambient temperature, 22 g (0.13 mol) of the intermediate described above are added and the mixture is refluxed for 3 hours with stirring. The suspension goes partly into solution. After cooling with ice/common salt bath the solid is solid suction filtered, decocted 2.x. in 150 mL acetone, suction filtered and dried. Yield: 25 g (m.p.: 268-272° C.) of the intermediate compound (IV)
	With sodium hydrogencarbonate; In ethanol; at 80℃; for 4h;	General procedure: To a solutionof bromoketones (22a or 22b) (10.3 mmol, 1.0 equiv) inethanol (50 mL) was added thiourea (10.3 mmol, 1.0 equiv) andsodium bicarbonate (10.3 mmol, 1.0 equiv). The resulting mixturewas stirred at 80 C for 4 h and then cooled to room temperature,and the solid was filtered off. The filtrate was evaporated underreduced pressure to afford crude residue, which was crystallized inethanol to obtain the desired product. 2-Amino-5,6-dihydrobenzo[d]thiazol-7(4H)-one (23a). This titlecompound was prepared from 22a following step 2 of generalprocedure E. Pale solid (38.3percent), mp 249e250 C. 1H NMR (300 MHz,DMSO-d6) d 8.16e8.07 (m, 2H), 2.72e2.63 (m, 2H), 2.39e2.32 (m,2H), 2.04e1.93 (m, 2H). MS (ESI) m/z: 166.9 [M-H]-.

Reference： [1]Patent: WO2015/101928,2015,A1 .Location in patent: Page/Page column 100
[2]Journal of Medicinal Chemistry,2010,vol. 53,p. 2136 - 2145
[3]Pharmaceutical Chemistry Journal,1993,vol. 27,p. 500 - 503
Khimiko-Farmatsevticheskii Zhurnal,1993,vol. 27,p. 37 - 39
[4]Patent: WO2005/5438,2005,A1 .Location in patent: Page/Page column 36
[5]Patent: EP2426135,2012,A1 .Location in patent: Page/Page column 119
[6]Zeitschrift fur Chemie,1967,vol. 7,p. 422
[7]Patent: US2007/238746,2007,A1 .Location in patent: Page/Page column 27
[8]Bioorganic and Medicinal Chemistry Letters,2015,vol. 25,p. 3575 - 3581
[9]European Journal of Medicinal Chemistry,2017,vol. 139,p. 128 - 152

2
[ 108-24-7 ]
[ 17583-10-7 ]
N-<(4,5,6,7-tetrahydro-7-oxo)benzothiazol-2-yl>acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
60%	for 5h;Reflux;	Step 3; Acetic anhydride (5 mL) was added to 75 (500 mg, 3.5 mmol). After stirring under reflux for 5 hours, the reaction mixture was cooled and then filtered to yield 76 as a brown solid (360 mg, y. 60percent). 1H-NMR (300 Mz) (DMSO): 2.05-2.09 (m, 2H), 2.49 (m, 5H), 2.85 (t, J = 6.5 Hz, 2H), 12.56 (s, 1H).
	at 20℃; for 3h;Heating / reflux;	Synthesis of Intermediate Compound (IV) 112 g (1.0 mol) 1,3-cyclohexanedione are suspended in 700 mL ice water and 51.6 mL (1.0 mol) bromine are added dropwise at 0° C. within 45 minutes. The suspension is stirred for 3.5 hours at max. 10° C. Then it is suction filtered and the solid is stirred in 800 mL water, suction filtered, washed with 3 L water and dried. The solid obtained is recrystallised from ethanol. Yield: 37 g (m.p.: 159-160° C.) 15.5 g (0.2 mol) thiourea are placed in 200 mL ethanol at ambient temperature. To this suspension are added batchwise 37.1 g (0.2 mol) of the intermediate described above, then the mixture is rinsed with 60 mL ethanol. The solution that gradually forms is refluxed for 2 hours with stirring and then evaporated down. The residue is extracted with water and diethyl ether, the aqueous phase is made basic with sodium carbonate solution. The resulting solid is suction filtered, washed with water, then stirred with methanol and evaporated to dryness. Yield: 22 g (m.p.: 265-268° C.) 230 mL (2.4 mol) acetic anhydride are placed at ambient temperature, 22 g (0.13 mol) of the intermediate described above are added and the mixture is refluxed for 3 hours with stirring. The suspension goes partly into solution. After cooling with ice/common salt bath the solid is solid suction filtered, decocted 2.x. in 150 mL acetone, suction filtered and dried. Yield: 25 g (m.p.: 268-272° C.) of the intermediate compound (IV)
	at 20℃; for 19.75h;Reflux;	Stage A.5: N-(7-Oxo-4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamideTo acetic anhydride (80 mL) was added at rt <strong>[17583-10-7]2-amino-5,6-dihydro-4H-benzothiazol-7-one</strong> (10 g, 59.4 mmol) and the resulting suspension was heated to reflux. After 1.75 h stirring at reflux, the RM was allowed to cool with stirring and stirred for 18 h at it before further cooling with an ice/NaCl bath, and a solid was collected by filtration. The solid was then triturated twice with refluxing acetone (10 mL then 15 mL) before filtering and drying under vacuum at 40° C. to give the title product as a beige solid. HPLC: tR 3.47 min (method D). MS: M-H=211.1. 1H-NMR in DMSO-d6 (600 MHz): 12.55 (s, br, 1H); 2.84 (t, 2H); 2.48 (t, 2H); 2.17 (s, 3H); 2.065 (qt, 2H).

at 20℃; for 3h;Heating / reflux;

230 mL (2.4 mol) acetic anhydride are placed at ambient temperature, 22 g (0.13 mol) of the intermediate described above are added and the mixture is refluxed for 3 hours with stirring. The suspension goes partly into solution. After cooling with ice/saline bath the solid is suction filtered, decocted 2.x. in 150 mL acetone, suction filtered and dried. Yield: 25 g (m.p.: 268-272° C.)

Reference： [1]Pharmaceutical Chemistry Journal,1993,vol. 27,p. 500 - 503
Khimiko-Farmatsevticheskii Zhurnal,1993,vol. 27,p. 37 - 39
[2]Journal of Medicinal Chemistry,2010,vol. 53,p. 2136 - 2145
[3]Patent: EP2426135,2012,A1 .Location in patent: Page/Page column 119-120
[4]Patent: WO2006/40279,2006,A1 .Location in patent: Page/Page column 129
[5]Patent: US2007/238746,2007,A1 .Location in patent: Page/Page column 27
[6]Patent: US2011/3786,2011,A1 .Location in patent: Page/Page column 16
[7]Bioorganic and Medicinal Chemistry Letters,2015,vol. 25,p. 3575 - 3581
[8]Patent: US2007/244104,2007,A1 .Location in patent: Page/Page column 14

3
[ 2941-64-2 ]
[ 17583-10-7 ]
[ 883864-80-0 ]

Yield	Reaction Conditions	Operation in experiment
71%		Synthesis of Intermediate Compound (VlI.1) According to Diagram 1 60.73 g (361 mmol) <strong>[17583-10-7]2-amino-5,6-dihydro-4H-benzothiazol-7-one</strong> are placed in 400 ml of tetrahydrofuran, 68.02 ml (397 mmol) diisopropylethylamine and 0.100 g dimethylaminopyridine are added. While cooling with ice the mixture is combined with 46.88 g (361 mmol) ethylchlorothioformate. It is refluxed for 3 hours with stirring, then 0.05 eq diisopropylethylamine are added. After a further 3.5 hours at reflux temperature and 16 hours at ambient temperature a total of 0.15 eq diisopropylethylamine are added. The reaction mixture is added to water, stirred for 16 hours, cooled to 0° C. and suction filtered. The precipitate is stirred with petroleum ether. Yield: 65.60 g (71percent of theoretical) of the intermediate compound (VIl.1)

Reference： [1]Patent: US2007/259855,2007,A1 .Location in patent: Page/Page column 27

4
[ 17583-10-7 ]
2-phenylamino-4,5,6,7-tetrahydrobenzothiazol-7-one [ No CAS ]

Reference： [1]Russian Journal of General Chemistry,2000,vol. 70,p. 784 - 787

5
[ 17583-10-7 ]
2-(morpholin-4-yl)-4,5,6,7-tetrahydrobenzothiazol-7-one [ No CAS ]

Reference： [1]Russian Journal of General Chemistry,2000,vol. 70,p. 784 - 787

6
[ 17583-10-7 ]
2-piperidino-4,5,6,7-tetrahydrobenzothiazol-7-one [ No CAS ]

Reference： [1]Russian Journal of General Chemistry,2000,vol. 70,p. 784 - 787

7
[ 17583-10-7 ]
[ 17583-11-8 ]

Reference： [1]Russian Journal of General Chemistry,2000,vol. 70,p. 784 - 787

8
[ 4637-24-5 ]
[ 17583-10-7 ]
[ 827598-61-8 ]

Yield	Reaction Conditions	Operation in experiment
59%	In ethanol; at 150℃; for 0.5h;Irradiation;	N'-(6-Dimethylaminomethylene-7-oxo-4,5, 6, 7-tetrahydro-benzothiazol-2-yl)-N, N-dimethyl- formamidine A mixture of 2-amino-5, 6-dihydro-4H-benzothiazol-7-one (0.5 g, 3 mmol) and N, N- dimethylformamide dimethyl acetal (1.96 mL, 1. 76 g, 14.8 mmol) in ETOH (2mL) was heated under microwave irradiation (300 W, 150 °C) for 30 min. The mixture was concentrated under vacuum before purification by flash column chromatography (50 percent EtOAc: hexane) to afford the title product as a tan solid (0.49 g, 59 percent)

Reference： [1]Patent: WO2005/5438,2005,A1 .Location in patent: Page/Page column 46

9
[ 90-27-7 ]
[ 17583-10-7 ]
N-(7-oxo-4,5,6,7-tetrahydro-benzothiazol-2-yl)-2-phenyl-butyramide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
49%	With triethylamine; HATU; In DMF (N,N-dimethyl-formamide); for 16h;	2-Amino-5,6-dihydro-4H-benzothiazol-7-one (34 mg, 0.20 mmol) and 2-phenyl-butyric acid (33 mg, 0.20 mmol) were dissolved in N, N-DIMETHYLFORMAMIDE (1 mL) containing triethylamine (84.1 L, 0.600 mmol). 0- (7- AZABENZOTRIAZOL-L-YL)-N, N, N , N -TETRAMETHYLURONIUM hexafluorophosphate (84 mg, 0.22 mmol) was added and the solution was allowed to stir for 16 hours. The crude product was purified by reverse-phase preparative liquid chromatography (31 mg, 0.099 mmol, 49 percent). ESI-MS m/z calc. 314.1, found 315.3 (M+1) + Retention time 2.90 minutes.

Reference： [1]Patent: WO2005/26137,2005,A2 .Location in patent: Page/Page column 251

10
[ 109-90-0 ]
[ 17583-10-7 ]
[ 352529-86-3 ]

Yield	Reaction Conditions	Operation in experiment
13.97 g (85%)	With triethylamine; In diethyl ether; N,N-dimethyl-formamide;	Preparation 6 1-(7-Oxo-4,5,6,7-tetrahydro-2-benzothiazolyl)-3-ethyl-urea (4). A solution of <strong>[17583-10-7]2-amino-7-oxo-4,5,6,7-tetrahydro-benzothiazole</strong> 3 (11.56 g, 68.7 mmol) in anhydrous DMF (200 mL) was treated with triethylamine (19.2 mL, 137 mmol, 2.0 eq) and ethyl isocyanate (10.9 mL, 137 mmol, 2.0 eq). The reaction mixture was heated at about 90° C. with stirring for about 3 hours. The DMF solvent was distilled off under reduced pressure. A sticky brown residue was obtained. Treatment with Et2O (100 mL) gave a precipitate, which was filtered off and washed with more Et2O (50 mL). The light brown colored solid was dried under vacuum to give 13.97 g (85percent) of 4. The material was used in the following synthesis without further purification. 1H NMR (DMSO)gamma 10.95 (br s, 1H, NH), 6.66 (br s, I H, NH), 3.16 (p, 2H, J=7.2 Hz, CH2), 2.79 (t, 2H, J=6.1 Hz, CH2), 2.45 (t, 2H, J=6.5 Hz, CH2), 2.05 (p, 2H, J=6.4 Hz, CH2), 1.07 (t, 3H, J=7.2 Hz, CH3); LC/MS 240 (MH+); RP-HPLC RT 2.27 minutes.

Reference： [1]Patent: US2003/153568,2003,A1

11
[ 60060-44-8 ]
[ 17583-10-7 ]

Yield	Reaction Conditions	Operation in experiment
	With thiourea; In tetrahydrofuran; 1,4-dioxane; water;	Preparation 5 2-Amino-7-oxo-4,5,6,7-tetrahydro-benzothiazole (3). A suspension of 2-bromo-1,3-cyclohexadione 1 (15.44 g, 80.8 mmol) and thiourea (6.15 g, 80.8 mmol, 1.0 eq) in anhydrous THF (120 mL) was stirred at about 20° C. for about 2 days. The disappearance of 1 and the appearance of 2 could be seen on TLC. The mixture was concentrated and anhydrous dioxane (120 mL) was added. The reaction mixture was heated at about 110° C. for about 1 day. It was cooled down and the precipitation was filtered off and washed with THF (2*150 mL). The solid was dissolved in H2O (100 mL) and neutralized with sat. NaHCO3 solution whereupon a precipitate formed. The precipitate was collected and recrystallized from MeOH to give 7.93 g (58percent) of 3.1H NMR (DMSO)gamma 8.10 (br s, 2H, NH2), 2.67 (t, 2H, J=6.0 Hz, CH2), 2.36 (t, 2H, J 6.0 Hz, CH2), 1.99 (p, 2H, J=6.4 Hz, CH2); Mp 259.3-262.5° C. (Decomposed).

Reference： [1]Patent: US2003/153568,2003,A1

Yield	Reaction Conditions	Operation in experiment
68%		(A) 2-Amino-4,5-dihydrobenzothiazole-7(6H)-one 2-Bromo-1,3-cyclohexadione (30 g) prepared in Route 1 (A) was suspended into absolute ethanol, and thiourea (13) was added thereto. The reaction mixture was heated to reflux for 12-15 hours. After completion of the reaction, the reaction mixture was cooled to room temperature and concentrated under reduced pressure to evaporate the solvent. Acetone (70 ml) was added to the residue to give solids, which were filtered, washed with acetone (30 ml) and dried to give hydrobromide of the titled compound (27 g, 71percent). The hydrobromide was neutralized with sodium hydroxide solution to give the titled compound (18 g, 68percent)

13
[ 70-11-1 ]
2-Phenyl-5,6-dihydroimidazo[2,1-b]benzothiazole-8(7H)-one [ No CAS ]
[ 17583-10-7 ]

Yield	Reaction Conditions	Operation in experiment
76%	In N-methyl-acetamide;	(B) 2-Phenyl-5,6-dihydroimidazo[2,1-b]benzothiazole-8(7H)-one 2-Amino-4,5-dihydrobenzothiazole-7(6H)-one (18 g) prepared in the above (A) was dissolved into dimethylformamide (250 ml), and 2-bromoacetophenone (21,83 g) was added thereto followed by heating to reflux for 12-15 hours. After completion of the reaction, the reaction mixture was cooled to room temperature and placed into distilled water. The resulting precipitates were filtered, neutralized with sodium hydroxide solution, filtered, washed with ethyl acetate (100 ml), and dried to give the titled compound (21.25 g, 76percent).

Reference： [1]Patent: US6043373,2000,A

14
[ 17356-08-0 ]
3-dibromocyclohex-2-ene-1-one [ No CAS ]
[ 17583-10-7 ]

Reference： [1]Patent: WO2006/40279,2006,A1 .Location in patent: Page/Page column 129

15
[ 1378834-30-0 ]
[ 17356-08-0 ]
[ 17583-10-7 ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol; at 20℃; for 2h;Heating / reflux;	112 g (1.0 mol) 1,3-cyclohexanedione are suspended in 700 mL ice water and 51.6 mL (1.0 mol) bromine are added dropwise at 0° C. within 45 minutes. The suspension is stirred for 3.5 hours at max. 10° C. Then it is suction filtered and the solid is stirred in 800 mL water, suction filtered, washed with 3 L water and dried. The solid obtained is recrystallised from ethanol. Yield: 37 g (m.p.: 159-160° C.) 15.5 g (0.2 mol) thiourea are placed in 200 mL ethanol at ambient temperature. 37.1 g (0.2 mol) of the intermediate described above are added batchwise to this suspension, then it is rinsed with 60 mL ethanol. The solution that gradually forms is refluxed for 2 hours with stirring and then evaporated down. The residue is extracted with water and diethyl ether, the aqueous phase is made basic with sodium carbonate solution. The resulting solid is suction filtered, washed with water, then extracted with methanol and evaporated to dryness. Yield: 22 g (m.p.: 265-268° C.)

Reference： [1]Patent: US2007/244104,2007,A1 .Location in patent: Page/Page column 14

16
[ 124-40-3 ]
[ 530-62-1 ]
[ 17583-10-7 ]
[ 79891-47-7 ]

Yield	Reaction Conditions	Operation in experiment
		A mixture of <strong>[17583-10-7]2-amino-5,6-dihydro-4H-benzothiazol-7-one</strong> (10 g, 59 mmol), DBU (18 mL, 0.12 mol) and CDI (24 g, 0.15 mol) in 400 mL acetonitrile is stirred for 5 h at 100 0C. Then dimethylamine (150 mL, 2M in TetaF) is added and the reaction mixture is stirred overnight at 100 0C. The reaction mixture is concentrated under reduced pressure and the residue is poured in water. The mixture is acidified to peta 5 with 6 M HCl in water and extracted with ethyl acetate. The combined organic phases are dried over MgSO4 and concentrated under reduced pressure. The residue is triturated with diethyl ether. Yield: 9.1 g.

Reference： [1]Patent: WO2009/112565,2009,A1 .Location in patent: Page/Page column 29

17
1-imidazol-1-yl-3-methoxy-propan-1-one [ No CAS ]
[ 17583-10-7 ]
[ 1187368-48-4 ]

Yield	Reaction Conditions	Operation in experiment
	With 1,8-diazabicyclo[5.4.0]undec-7-ene; In acetonitrile; at 20℃; for 0.25h;	To a mixture of <strong>[17583-10-7]2-amino-5,6-dihydro-4H-benzothiazol-7-one</strong> (3.0 g, 18 mmol) and DBU (5.3 mL, 36 mmol) in 100 mL acetonitrile is added a solution of l-imidazol-l-yl-3- methoxy-propan-1-one (6.9 g, 45 mmol) in acetonitrile. The reaction mixture is stirred for 15 min at RT and then concentrated under reduced pressure. The residue is poured in water, acidified to peta 5 with 6 M aqueous HCl and the product is extracted with ethyl acetate. The combined organic phases are dried over MgSO4 and concentrated under reduced pressure. Yield: 3.8 g. The product is used in the next step without purification.

Reference： [1]Patent: WO2009/112565,2009,A1 .Location in patent: Page/Page column 24

18
[ 4637-24-5 ]
[ 17583-10-7 ]
[ 1260504-54-8 ]

Yield	Reaction Conditions	Operation in experiment
	at 100℃; for 65h;	Stage A.2: N'-{6-[1-Dimethylamino-meth-(E)-ylidene]-7-oxo-4,5,6,7-tetrahydro-benzothiazol-2-yl}-N,N-dimethyl-formamidineA suspension of <strong>[17583-10-7]2-amino-5,6-dihydro-4H-benzothiazol-7-one</strong> (3.5 g, 20.81 mmol) in dimethoxymethyldimethylamine (12 mL, 90 mmol) was heated at 100° C. with stirring for 65 h. The RM was then evaporated to dryness in vacuo and the residue was suspended in EtOAc. After 1 h at 4° C., the solid was filtered off, washed with EtOAc and then dried under high vacuum at 60° C. to give the pure title product as brown crystals. LC: tR 3.25 min (method D). MS: M+H=279. 1H-NMR in DMSO-d6: 8.40 (s, 1H); 7.23 (s, 1H); 3.15 (s, 3H); 3.05 (s, 6H); 2.97 (s, 3H); 2.91 (t, 2H); 2.67 (t, 2H).

Reference： [1]Patent: US2011/3786,2011,A1 .Location in patent: Page/Page column 15

19
[ 17583-10-7 ]
[ 1201633-72-8 ]

Yield	Reaction Conditions	Operation in experiment
75%	With copper(ll) bromide; isopentyl nitrite; In acetonitrile; at 80℃; for 1h;	A mixture of <strong>[17583-10-7]2-amino-5,6-dihydro-4H-benzothiazol-7-one</strong> (19 g, 112 mmol), copper (II) bromide (27 g, 120 mmol) and 3-methyl-l-nitrosooxy-butane (18 g, 153 mmol) in ACN (250 mL) was heated at 80°C for 1 hour. The reaction mixture was then cooled to room temperature and poured into a 10percent solution of HC1. The mixture was extracted with DCM and the organic layer was separated, dried (Na2S04), filtered and the solvent evaporated in vacuo to yield 19.6 g (75percent) of intermediate 1 that was used in the next step without further purification.
	With copper(ll) bromide; isopentyl nitrite; In acetonitrile; at 80℃; for 1h;	A mixture of <strong>[17583-10-7]2-amino-5,6-dihydro-4H-benzothiazol-7-one</strong> (19 g, 112 mmol), copper (II) bromide (27 g, 120 mmol) and 3-methyl-1-nitrosooxy-butane (18 g, 153 mmol) in ACN (250 mL) was heated at 80° C. for 1 hour. The reaction mixture was then cooled to room temperature and poured into a 10percent solution of HCl. The mixture was extracted with DCM and the organic layer was separated, dried (Na2SO4), filtered and the solvent evaporated in vacuo to yield 19.6 g (75percent) of intermediate 1 that was used in the next step without further purification.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 3390 - 3394
[2]Patent: WO2011/73347,2011,A1 .Location in patent: Page/Page column 32
[3]Journal of Medicinal Chemistry,2013,vol. 56,p. 7243 - 7259
[4]Patent: US2012/252800,2012,A1 .Location in patent: Page/Page column 14

20
[ 17583-10-7 ]
[ 1251924-63-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 3390 - 3394

21
[ 17583-10-7 ]
[ 1271671-19-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 3390 - 3394

22
[ 17583-10-7 ]
[ 1312412-90-0 ]

Reference： [1]Patent: WO2011/73347,2011,A1

23
[ 17583-10-7 ]
[ 1312412-56-8 ]

Reference： [1]Patent: WO2011/73347,2011,A1
[2]Patent: US2012/252800,2012,A1
[3]Journal of Medicinal Chemistry,2013,vol. 56,p. 7243 - 7259

24
[ 17583-10-7 ]
[ 1312412-57-9 ]

Reference： [1]Patent: WO2011/73347,2011,A1
[2]Patent: US2012/252800,2012,A1

25
[ 17583-10-7 ]
[ 1312412-60-4 ]

Reference： [1]Patent: WO2011/73347,2011,A1
[2]Patent: US2012/252800,2012,A1

26
[ 17583-10-7 ]
[ 1312412-61-5 ]

Reference： [1]Patent: WO2011/73347,2011,A1
[2]Patent: US2012/252800,2012,A1

27
[ 17583-10-7 ]
[ 1312412-63-7 ]

Reference： [1]Patent: WO2011/73347,2011,A1

28
[ 17583-10-7 ]
[ 1312412-64-8 ]

Reference： [1]Patent: WO2011/73347,2011,A1
[2]Patent: US2012/252800,2012,A1

29
[ 79-04-9 ]
[ 17583-10-7 ]
[ 1352816-76-2 ]

Yield	Reaction Conditions	Operation in experiment
75%	With triethylamine; In 1,2-dimethoxyethane; at 0℃; for 6h;Reflux;	General procedure: To a solution of the appropriate amine among <strong>[17583-10-7]2-amino-5,6-dihydro-1,3-benzothiazol-7-(4H)-one</strong> (32a), 2-amino-1,3-benzothiazole (32b), and 2-amino-thiazole (32c) (1 mmol) in ethylenglycol dimethylether (10 mL), kept at 0 °C, some drops of Et3N were added and then, a solution of chloroacethyl chloride (1.2 mmol) in the same solvent (2 mL) was added dropwise. The mixture was stirred under reflux for 6 h and the solvent was evaporated under reduced pressure. The residue was partitioned between CH2Cl2 and 20percent aqueous Na2CO3. The separated organic layers were dried (Na2SO4) and concentrated under reduced pressure to yield one of compounds 33a-c as a crude residue. The alkaline aqueous solution was acidified to pH 2-4 with 3 N HCl and extracted with ethyl acetate (3 .x. 20 mL). The collected organic extracts were dried (Na2SO4) and evaporated under reduced pressure to afford more target compound.

Reference： [1]Bioorganic and Medicinal Chemistry,2011,vol. 19,p. 7612 - 7622

30
[ 17583-10-7 ]
[ 1352816-77-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2011,vol. 19,p. 7612 - 7622

31
[ 17583-10-7 ]
[ 1352816-78-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2011,vol. 19,p. 7612 - 7622

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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P370	In case of fire:
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P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
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{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	{[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
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H336	May cause drowsiness or dizziness
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H370	Causes damage to organs
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H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
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. 17583-10-7 ]

Quality Control of [ 17583-10-7 ]

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[ 17583-10-7 ] Synthesis Path-Upstream 1~9

[ 17583-10-7 ] Synthesis Path-Downstream 1~31

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Amines

Ketones

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[ 17583-10-7 ]

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[ 17583-10-7 ]