[ CAS No. 3622-23-9 ] {[proInfo.proName]}

Name: 3622-23-9|2,6-Dichloro-1,3-benzothiazole|97%
Brand: Ambeed
SKU: A209274
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2D 3D

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Quality Control of [ 3622-23-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 3622-23-9 ]

SDS Specification

Alternatived Products of [ 3622-23-9 ]

Product Details of [ 3622-23-9 ]

CAS No. :	3622-23-9	MDL No. :	MFCD00044101
Formula :	C₇H₃Cl₂NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QDZGJGWDGLHVNK-UHFFFAOYSA-N
M.W :	204.08	Pubchem ID :	77176
Synonyms :

Calculated chemistry of [ 3622-23-9 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.64
TPSA :	41.13 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	4.16
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	4.42
Consensus Log Po/w :	3.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.33
Solubility :	0.00951 mg/ml ; 0.0000466 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.73
Solubility :	0.00378 mg/ml ; 0.0000185 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0127 mg/ml ; 0.0000621 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.37

Safety of [ 3622-23-9 ]

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 [ 3622-23-9 ]

* 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 [ 3622-23-9 ]
Downstream synthetic route of [ 3622-23-9 ]

[ 3622-23-9 ] Synthesis Path-Upstream 1~8

1
[ 3622-23-9 ]
[ 2942-10-1 ]

Reference： [1] Journal of Organic Chemistry, 2012, vol. 77, # 21, p. 9921 - 9925,5

2
[ 3622-23-9 ]
[ 75-16-1 ]
[ 4146-24-1 ]

Reference： [1] Organic Letters, 2013, vol. 15, # 14, p. 3698 - 3701

3
[ 51011-54-2 ]
[ 3622-23-9 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 14, p. 4022 - 4025
[2] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 9, p. 3044 - 3049

4
[ 95-24-9 ]
[ 3622-23-9 ]

Reference： [1] Zhurnal Obshchei Khimii, 1939, vol. 9, p. 409,411[2] Chem. Zentralbl., 1940, vol. 111, # I, p. 545
[3] Journal of the Indian Chemical Society, 1933, vol. 10, p. 563,568
[4] Farmaco, Edizione Scientifica, 1977, vol. 32, p. 348 - 354
[5] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 14, p. 4022 - 4025
[6] Chemistry and Biodiversity, 2011, vol. 8, # 2, p. 253 - 265
[7] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 9, p. 3044 - 3049

5
[ 51618-29-2 ]
[ 3622-23-9 ]

Reference： [1] Journal of Organic Chemistry, 2009, vol. 74, # 8, p. 3229 - 3231

6
[ 106-47-8 ]
[ 3622-23-9 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 14, p. 4022 - 4025
[2] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 9, p. 3044 - 3049

7
[ 75-15-0 ]
[ 106-47-8 ]
[ 3622-23-9 ]

Reference： [1] Comptes Rendus des Seances de l'Academie des Sciences, Serie C: Sciences Chimiques, 1976, vol. 283, p. 319 - 321

8
[ 3622-23-9 ]
[ 62266-81-3 ]

Reference： [1] Farmaco, Edizione Scientifica, 1977, vol. 32, p. 348 - 354
[2] Patent: US4353919, 1982, A,

[ 3622-23-9 ] Synthesis Path-Downstream 1~88

1
[ 3622-23-9 ]
[ 932-96-7 ]
[ 101095-17-4 ]

Reference： [1]Journal of the Chemical Society,1958,p. 1561,1565

2
[ 3622-23-9 ]
[ 62-53-3 ]
[ 67058-59-7 ]

Reference： [1]Journal of the Chemical Society,1937,p. 1513,1516

3
[ 3622-23-9 ]
[ 94-09-7 ]
4-(6-chloro-benzothiazol-2-ylamino)-benzoic acid ethyl ester [ No CAS ]

Reference： [1]Journal of the Indian Chemical Society,1933,vol. 10,p. 563,568

4
[ 3622-23-9 ]
[ 100-61-8 ]
(6-chloro-benzothiazol-2-yl)-methyl-phenyl-amine [ No CAS ]

Reference： [1]Journal of the Chemical Society,1937,p. 1513,1516

5
[ 3622-23-9 ]
[ 371-40-4 ]
[ 636-19-1 ]

Reference： [1]Journal of the Indian Chemical Society,1933,vol. 10,p. 465,469

6
[ 3622-23-9 ]
[ 540-37-4 ]
(6-chloro-benzothiazol-2-yl)-(4-iodo-phenyl)-amine [ No CAS ]

Reference： [1]Recueil des Travaux Chimiques des Pays-Bas,1935,vol. 54,p. 122,127

7
[ 3622-23-9 ]
[ 873-74-5 ]
4-((6-chlorobenzo[d]thiazol-2-yl) amino) benzonitrile [ No CAS ]

Reference： [1]Recueil des Travaux Chimiques des Pays-Bas,1935,vol. 54,p. 122,127

8
[ 95-24-9 ]
[ 3622-23-9 ]

Yield	Reaction Conditions	Operation in experiment
66%	With copper dichloride; isopentyl nitrite; In acetonitrile; at 20℃;Reflux;	In a 100 ml three-necked flask,2.69 g of 2-amino-6-chlorobenzothiazole (0.02 mol, 97%, 1 eq) was dissolved in 20 ml of acetonitrile while adding 2.68 g (0.03 mol, 1 eq) of anhydrous copper chloride.54 g (0.03 mol, 98%, 1.5 eq) of isoamyl nitrite was added dropwise by magnetic stirring at room temperature.After the addition is completed, the temperature is raised to reflux, and the reaction is carried out for 2 to 3 hours.The system is a dark green solution with insoluble materials.After the completion of the reaction, acetonitrile was removed under reduced pressure to give a residue of 20 mL of ethyl acetate.Washed with saturated aqueous sodium chloride, and the layers were dried.Concentrated to give an orange solid.Recrystallization and column chromatography gave 2.71 g of an orange solid 2,6'-dichlorobenzothiazole product.GC: 97%, isolated yield 66%

Reference： [1]Patent: CN110143929,2019,A .Location in patent: Paragraph 0014-0025
[2]Zhurnal Obshchei Khimii,1939,vol. 9,p. 409,411
Chemisches Zentralblatt,1940,vol. 111,p. 545
[3]Farmaco, Edizione Scientifica,1977,vol. 32,p. 348 - 354
[4]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 4022 - 4025
[5]Chemistry and biodiversity,2011,vol. 8,p. 253 - 265
[6]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 3044 - 3049

9
[ 75-15-0 ]
[ 106-47-8 ]
[ 3622-23-9 ]

Reference： [1]Comptes Rendus des Seances de l'Academie des Sciences, Serie C: Sciences Chimiques,1976,vol. 283,p. 319 - 321

10
[ 6165-68-0 ]
[ 3622-23-9 ]
6-chloro-2-thiophen-2-yl-benzothiazole [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 3091 - 3094

11
[ 5036-48-6 ]
[ 3622-23-9 ]
N-(3-(1H-imidazol-1-yl)propyl)-6-chlorobenzo[d]thiazol-2-amine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 664 - 677

12
[ 3622-23-9 ]
[ 1679-18-1 ]
6-chloro-2-(4-chlorophenyl)benzo[d]thiazole [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 3091 - 3094

13
[ 3622-23-9 ]
[ 32316-92-0 ]
6-chloro-2-(naphthalen-2-yl)benzo[d]thiazole [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 3091 - 3094

14
[ 3622-23-9 ]
[ 5720-07-0 ]
[ 154558-90-4 ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 3091 - 3094

15
[ 3622-23-9 ]
[ 768-35-4 ]
6-chloro-2-(3-fluoro-phenyl)-benzothiazole [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 3091 - 3094

16
[ 3622-23-9 ]
[ 80500-27-2 ]
6-chloro-2-(4-methyl-3-nitrophenyl)benzo[d]thiazole [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 3091 - 3094

17
[ 3622-23-9 ]
[ 128796-39-4 ]
6-chloro-2-(4-(trifluoromethyl)phenyl)benzothiazole [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 3091 - 3094

18
[ 3622-23-9 ]
[ 1692-15-5 ]
[ 877775-50-3 ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 3091 - 3094

19
[ 3622-23-9 ]
[ 94839-07-3 ]
2-benzo[1,3]dioxol-5-yl-6-chloro-benzothiazole [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 3091 - 3094

20
[ 3622-23-9 ]
[ 150255-96-2 ]
3-(6-chloro-benzothiazol-2-yl)-benzonitrile [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 3091 - 3094

21
[ 3622-23-9 ]
[ 139911-29-8 ]
6-chloro-2-(4-fluoro-2-methyl-phenyl)-benzothiazole [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 3091 - 3094

22
[ 3622-23-9 ]
[ 819058-34-9 ]
2-(4-amino-3-fluorophenyl)-6-chlorobenzothiazole [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 3091 - 3094

23
[ 3622-23-9 ]
[ 98-80-6 ]
[ 7466-32-2 ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 3091 - 3094

24
[ 3622-23-9 ]
[ 98-80-6 ]
[ 7466-32-2 ]
2,6-diphenyl-benzothiazole [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 3091 - 3094

25
[ 3622-23-9 ]
[ 161468-47-9 ]
[ 877681-23-7 ]

Yield	Reaction Conditions	Operation in experiment
	With caesium carbonate; In N,N-dimethyl-formamide; at 150℃;	l-r(6-chloro)benzothiazol-2-yll-5-trifluoromethylbenzimidazole-2-one: To the solution of l-Boc-5-trifluoromethylbenzimidazole-2-one (500 mg, 1.65 mmol) in DMF (5 ml) was added <strong>[3622-23-9]2,6-dichlorobenzothiazole</strong> (336 mg, 1.65 mmol) and Cs2CO3 (1.2 g, 3.68 mmol). The mixture was heated in an oil bath to 1500C, and stirred overnight. The reaction mixture was then cooled to room temperature, diluted with water (50 ml) and extracted with ethyl acetate (2x20 ml). The organic extracts were combined, concentrated to dryness, and purified by silica gel column chromatography with hexane/ethyl acetate (3: 1) as solvent system to obtain a white powder. LC-MS m/e (M+l) = 372.

Reference： [1]Patent: WO2006/22954,2006,A2 .Location in patent: Page/Page column 29

26
[ 3622-23-9 ]
[ 112275-50-0 ]
[ 928025-65-4 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In N,N-dimethyl-formamide; at 100℃;	A solution of A-I (2.4 g, 12 mmol) in DMF (6 ml) was treated with 2.45 g (12 mmol) <strong>[3622-23-9]2,6-dichlorobenzothiazole</strong> and 1.7 mL (12 mmol) triethylamine and stirred at 1000C overnight. After cooling to room temperature, the reaction was diluted with EtOAc, washed with water and then brine. The organic phase was dried over MgSO4, filtered and concentrated to provide A-2. Data for A-2: 1HNMR (500 MHz, CDCl3) delta 7.55 (s, IH), 7.4 (m, IH)5 7.25 (m, IH), 3.8 - 3.6 (m, 6H), 3.5 - 3.3 (m, 2H), 2.05 (m, 2H), 1.4 (m, 9H) ppm.

Reference： [1]Patent: WO2007/126935,2007,A2 .Location in patent: Page/Page column 29

27
[ 3622-23-9 ]
[ 110-70-3 ]
C₁₈H₁₆Cl₂N₄S₂ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 4022 - 4025

28
[ 3622-23-9 ]
[ 107-15-3 ]
C₁₆H₁₂Cl₂N₄S₂ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 4022 - 4025

29
[ 51011-54-2 ]
[ 3622-23-9 ]

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride; at 50℃; for 2h;	General procedure: The substituted aniline (1eq.) and ammonium thiocyanate (2eq.) in 150mL glacial acetic acid were cooled in an ice bath and stirred mechanically. To the sulution, bromine (2eq.) in 25ml glacial acetic acid was added dropwise at such arate to keep the temperature below 10oC throughout the addition. Stirring was continued for additional 30 min after the bromine addition. The precipitate was collected and recrystallization from ethanol to give 2-aminobenzthiazoles. Then, the substituted 2-aminobenzthiazoles (1eq) in ethylene glycol were added hydrazine hydrate (2eq.) and hydrazine dihydrochloride (2eq). The mixture was heated at 140 oC for 2h. After cooling, the precipitate was filtered to give used directly for next step without further purification. Then, the hydrazino compound was added to thionyl chloride (1eq.) for 2h at 50 oC. After evaporated under reduced pressure, the residue was taken up in ethyl acetate and washed with 1 M NaHCO3 and brine each for twice. The organic layer was dried and evaporated to give the crude final product. The crude product was purified by silica gel column chromatography using PE-EA as an eluent.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 4022 - 4025
[2]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 3044 - 3049

30
[ 3622-23-9 ]
[ 104-63-2 ]
[ 948588-52-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 4351 - 4357

31
[ 3622-23-9 ]
[ 93448-51-2 ]
[ 948588-45-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 4351 - 4357

32
[ 3622-23-9 ]
[ 948588-54-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 4351 - 4357

33
[ 3622-23-9 ]
C₂₅H₂₃ClN₂O₃S [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 4351 - 4357

34
[ 106-47-8 ]
[ 3622-23-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 4022 - 4025
[2]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 3044 - 3049

35
[ 3622-23-9 ]
2-(4-methoxy-phenyl)-6-phenyl-benzothiazole [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 3091 - 3094

36
[ 3622-23-9 ]
2-(4-methoxyphenyl)-6-morpholin-4-ylbenzothiazol [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 3091 - 3094

37
[ 3622-23-9 ]
[ 73519-50-3 ]

Reference： [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 3130 - 3137

38
[ 3622-23-9 ]
[ 148834-13-3 ]

Reference： [1]Arzneimittel-Forschung/Drug Research,1995,vol. 45,p. 1176 - 1181

39
[ 3622-23-9 ]
5-[1-{4-[(S)-1-(6-Chloro-benzothiazol-2-yl)-pyrrolidin-2-ylmethoxy]-phenyl}-meth-(Z)-ylidene]-thiazolidine-2,4-dione [ No CAS ]

Reference： [1]Arzneimittel-Forschung/Drug Research,1995,vol. 45,p. 1176 - 1181

40
[ 3622-23-9 ]
5-{4-[(S)-1-(6-Chloro-benzothiazol-2-yl)-pyrrolidin-2-ylmethoxy]-benzyl}-thiazolidine-2,4-dione; hydrochloride [ No CAS ]

Reference： [1]Arzneimittel-Forschung/Drug Research,1995,vol. 45,p. 1176 - 1181

41
[ 3622-23-9 ]
(6-chloro-benzothiazol-2-yl)-methyl-phenyl-amine [ No CAS ]

Reference： [1]Journal of the Chemical Society,1937,p. 1513,1516

42
[ 3622-23-9 ]
(6-chloro-3-methyl-3<i>H</i>-benzothiazol-2-ylidene)-phenyl-amine [ No CAS ]

Reference： [1]Journal of the Chemical Society,1937,p. 1513,1516

43
[ 3622-23-9 ]
[ 63754-99-4 ]

Reference： [1]Farmaco, Edizione Scientifica,1977,vol. 32,p. 348 - 354

44
[ 3622-23-9 ]
[ 63755-00-0 ]

Reference： [1]Farmaco, Edizione Scientifica,1977,vol. 32,p. 348 - 354

45
[ 3622-23-9 ]
[ 63755-01-1 ]

Reference： [1]Farmaco, Edizione Scientifica,1977,vol. 32,p. 348 - 354

46
[ 3622-23-9 ]
[ 30459-51-9 ]

Reference： [1]Farmaco, Edizione Scientifica,1977,vol. 32,p. 348 - 354

47
[ 3622-23-9 ]
[ 63754-98-3 ]

Reference： [1]Farmaco, Edizione Scientifica,1977,vol. 32,p. 348 - 354

48
[ 3622-23-9 ]
[ 58483-72-0 ]

Reference： [1]Journal of the Indian Chemical Society,1975,vol. 52,p. 886 - 888

49
[ 3622-23-9 ]
[ 58483-73-1 ]

Reference： [1]Journal of the Indian Chemical Society,1975,vol. 52,p. 886 - 888

50
[ 3622-23-9 ]
[ 29632-74-4 ]
[ 791594-52-0 ]

Yield	Reaction Conditions	Operation in experiment
38%	With hydrogenchloride; In 1,4-dioxane; butan-1-ol; at 90℃;	A mixture of <strong>[3622-23-9]2,6-dichlorobenzothiazole</strong> (1.0 g, 4.9 mmol) and 2-fluoro-4-iodoaniline (2.32 g, 9.8 mmol) in 20 mL BuOH was stirred at 90 C., and then HCl (4 M in dioxane, 1.0 mL) was added. The reaction mixture was stirred with heating at 90 C. overnight, under argon. NMR analysis then showed little <strong>[3622-23-9]2,6-dichlorobenzothiazole</strong> remaining. After BuOH was removed by rotary evaporation, EtOAc (100 mL) and 1 N aqueous HCl (100 mL) were added. The organic layer was separated and washed with 1 N aqueous HCl (100 mL), saturated Na2O2S3 solution (50 mL), water (100 mL), and then dried over Na2SO4. Removal of solvent under reduced pressure afforded a residue, which was triturated with EtOAc (10 mL) and hexanes (40 mL). The solid was filtered and dried in vacuo to a constant weight, to afford the desired product as a light purple solid (0.75 g, 38%). 1H NMR (DMSO-d6) delta 10.45 (s, 1H), 8.35 (t, 1H), 7.95 (s, 1H), 7.70 (d, 1H), 7.58 (d, 2H), 7.30 (d, 1H).

Reference： [1]Patent: US2004/224997,2004,A1 .Location in patent: Page 37

51
methyl 2-[2-(4'-amino-1,1'-biphenyl-4-yl)-2-oxoethyl]pentanoate [ No CAS ]
[ 3622-23-9 ]
2-(2-{4'-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1,1'-biphenyl-4-yl}-2-oxoethyl)pentanoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
18%		EXAMPLE 5 2-(2-{4'-[(6-Chloro-1,3-benzothiazol-2-yl)amino]-1,1'-biphenyl-4-yl}-2-oxoethyl)pentanoic acid This compound was prepared from methyl 2-[2-(4'-amino-1,1'-biphenyl-4-yl)-2-oxoethyl]-pentanoate (68 mg, 0.20 mmol) and <strong>[3622-23-9]2,6-dichloro-1,3-benzothiazole</strong> (61.3 mg, 0.30 mmol) in a similar manner to the method described for 4-[4'-(1,3-benzothiazol-2-ylamino)-1,1'-biphenyl-4-yl]-2,2-dimethyl-4-oxobutanoic acid, providing 17.2 mg (18%) of the desired product. 1H NMR (400 MHz, DMSO-d6) delta 12.10 (br s, 1H), 10.75 (br s, 1H), 7.75-8.05 (m, 9H), 7.60 (d, 1H), 7.35 (m, 1H), 3.40 (q, 1H), 3.10 (m, 1H), 1.55 (m, 2H), 1.35 (m, 2H), 0.85 (t, 3H). LC-MS m/z 479.3 (MH+), ret. time 3.88 min.

Reference： [1]Patent: US2004/224997,2004,A1 .Location in patent: Page 39; 71

52
3-(4'-amino-biphenyl-4-carbonyl)-cyclohexanecarboxylic acid methyl ester [ No CAS ]
[ 3622-23-9 ]
cis-3-[4'-(6-chloro-benzothiazol-2-ylamino)biphenyl-4-carbonyl]cyclohexanecarboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
23.4%		cis-3-[4'-(6-Chloro-benzothiazol-2-ylamino)-biphenyl-4-carbonyl]-cyclohexanecarboxylic acid To a solution of 3-(4'-amino-biphenyl-4-carbonyl)-cyclohexanecarboxylic acid methyl ester (100 mg, 0.3 mmol) in butanol (5 mL), <strong>[3622-23-9]2,6-dichloro-benzothiazole</strong> (60 mg, 0.3 mmol) and 5 drops of 4 M HCl in dioxane were added, and the reaction mixture was heated at 90 C. for 5 h. An additional sample of <strong>[3622-23-9]2,6-dichlorobenzothiazole</strong> (60 mg, 0.3 mmol) and 5 drops of 4 M HCl in dioxane were then added, and the reaction mixture was heated overnight at 90 C. The solvent was removed by rotary evaporation, the residue was dissolved in DMF (2 mL), 1 N aqueous NaOH (0.3 mL, 0.3 mmol) was added, and the mixture was heated at 75 C. overnight. A solution of 1 N aqueous HCl (0.3 mL, 0.3 mmol) and methanol (5 mL) were added to the reaction mixture, and the crude product was purified by preparative reverse-phase HPLC (water/acetonitrile gradient, containing 0.1% TFA) to afford cis-3-[4'-(6-chloro-benzothiazol-2-ylamino)-biphenyl-4-carbonyl]-cyclohexanecarboxylic acid as a white solid (12.6 mg, yield 23.4%). 1H NMR (300 MHz, DMSO) delta 8.05 (d, 2H), 7.75-8.00 (m, 7H), 7.50 (d, 1H), 7.35 (d, 1H), 3.25 (m, 1H), 2.50 (m, 1H), 2.20-1.90 (m, 4H), 1.70-1.50 (m, 4H); LC-MS ret. time 3.99 min (method 2), m/z 491.11 (MH+).

Reference： [1]Patent: US2004/224997,2004,A1 .Location in patent: Page 49; 50; 77

53
methyl 4-(4'-amino-1,1'-biphenyl-4-yl)-4-oxo-2-(2-phenylethyl)butanoate [ No CAS ]
[ 3622-23-9 ]
4-{4'-[(6-Chloro-1,3-benzothiazol-2-yl)amino]-1,1'-biphenyl-4-yl}-4-oxo-2-(2-phenylethyl)butanoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
25%		EXAMPLE 4 4-{4'-[(6-Chloro-1,3-benzothiazol-2-yl)amino]-1,1'-biphenyl-4-yl}-4-oxo-2-(2-phenylethyl)butanoic acid This compound was prepared from methyl 4-(4'-amino-1,1'-biphenyl-4-yl)-4-oxo-2-(2-phenylethyl)butanoate (78 mg, 0.20 mmol), <strong>[3622-23-9]2,6-dichloro-1,3-benzothiazole</strong> (61.6 mg, 0.30 mmol) in a similar manner to the method described for 4-[4'-(1,3-benzothiazol-2-ylamino)-1,1'-biphenyl-4-yl]-2,2-dimethyl-4-oxobutanoic acid, providing 26.7 mg (25%) of the desired product. 1H NMR (400 MHz, DMSO-d6) delta 10.80 (br s, 1H), 7.75-8.05 (m, 9H), 7.60 (d, 1H), 7.10-7.40 (m, 6H), 3.50 (q, 1H), 3.10 (m, 1H), 2.85 (m, 1H), 2.65 (m, 2H), 1.80 (m, 2H). LC-MS m/z 541.3 (MH+), ret. time 4.07 min.

Reference： [1]Patent: US2004/224997,2004,A1 .Location in patent: Page 39; 71

54
methyl 4-(4'-amino-1,1'-biphenyl-4-yl)-2-[2-(dimethyl-amino)ethyl]4-oxobutanoate [ No CAS ]
[ 3622-23-9 ]
4-{4'-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1,1'-biphenyl-4-yl}-2-[2-(dimethylamino)ethyl]-4-oxobutanoic acid trifluoroacetate salt [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
13%		EXAMPLE 7 4-{4'-[(6Chloro-1,3-benzothiazol-2-yl)amino]-1,1'-biphenyl-4-yl}-2-[2-(dimethylamino)ethyl]-4-oxobutanoic acid This compound was prepared from methyl 4-(4'-amino-1,1'-biphenyl-4-yl)-2-[2-(dimethyl-amino)ethyl]4-oxobutanoate (60 mg, 0.17 mmol) and <strong>[3622-23-9]2,6-dichloro-1,3-benzothiazole</strong> (51.8 mg, 0.25 mmol)) in a similar manner to the method described for 4-[4'-(1,3-benzothiazol-2-ylamino)-1,1'-biphenyl-4-yl]-2,2-dimethyl-4-oxobutanoic acid, providing 14.1 mg (13%) of the desired product as the trifluoroacetate salt. 1H NMR (400 MHz, CD3OD) delta 8.10 (d, 2H), 7.70-8.10 (m, 8H), 7.30 (m, 1H), 3.60 (m, 1H), 3.30-3.40 (m, 3H), 3.10 (m, 1H), 2.95 (s, 6H), 2.20 (m, 1H), 2.00 (m, 1H). LC-MS m/z 508.1 (MH+), ret. time 2.66 min.

Reference： [1]Patent: US2004/224997,2004,A1 .Location in patent: Page 39; 40; 72

55
cis-methyl 2-[(4'-amino-1,1'-biphenyl-4-yl)carbonyl]cyclohexanecarboxylate [ No CAS ]
[ 3622-23-9 ]
trans-2-({4'-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1,1'-biphenyl-4-yl}carbonyl)cyclohexanecarboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
15%		To a solution of cis-methyl 2-[(4'-amino-1,1'-biphenyl-4-yl)carbonyl]cyclohexanecarboxylate (200 mg, 0.59 mmol) in n-butanol (8 mL) was added <strong>[3622-23-9]2,6-dichloro-1,3-benzothiazole</strong> (241 mg, 1.19 mmol), and the resulting reaction mixture was heated at 90 C. overnight. The mixture was evaporated to dryness and the residue was combined with MeOH. Then 1 N NaOH (6.0 mL, 6.0 mmol) was added to the suspension, and the reaction mixture was stirred at 50 C. overnight. The reaction mixture was concentrated under reduced pressure, and the residue was suspended in water. Concentrated aqueous HCl was added to adjust the acidity to pH 1, and the precipitate was collected by filtration, washed with water and MeOH, and dried in a vacuum oven to give trans-2-({4'-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1,1'-biphenyl-4-yl}carbonyl)cyclohexanecarboxylic acid (45 mg, 15%). LC-MS m/z 491.1 (MH+), ret. time 3.90 min; 1H NMR (400 MHz, DMSO-d6) delta 1.13 (m, 1H), 1.281.51 (m, 3H), 1.78 (m, 1H), 1.93 (m, 1H), 2.09 (m, 1H), 2.68 (m, 1H), 3.63 (m, 1H), 7.35 (m, 1H), 7.60 (m, 1H), 7.80 (m, 4H), 7.90 (d, 1H), 7.96 (m, 1H), 8.05 (d, 2H), 10.75 (s, 1H).

Reference： [1]Patent: US2004/224997,2004,A1 .Location in patent: Page 48; 49

56
methyl trans-2-[(4'-amino-1,1'-biphenyl-4-yl)carbonyl]cyclobutanecarboxylate [ No CAS ]
[ 3622-23-9 ]
trans-2-({4'-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1,1'-biphenyl-4-yl}carbonyl)cyclobutanecarboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
10%		EXAMPLE 19 trans-2-({4'-[(6-Chloro-1,3-benzothiazol-2-yl)amino]-1,1'-biphenyl-4-yl}carbonyl)cyclobutanecarboxylic acid To a solution of methyl trans-2-[(4'-amino-1,1'-biphenyl-4-yl) carbonyl]cyclobutane-carboxylate (100 mg, 0.32 mmol) in n-butanol (15 mL) was added <strong>[3622-23-9]2,6-dichloro-1,3-benzothiazole</strong> (396 mg, 1.94 mmol), and the resulting reaction mixture was heated at 90 C. overnight. The mixture was evaporated to dryness and the residue was brought up in MeOH. Then 1 N aqueous NaOH (1.0 mL, 1.0 mmol) was added to the suspension, and the reaction mixture was stirred at 50 C. overnight. The reaction mixture was concentrated, and the residue was suspended in water. Concentrated HCl was added to adjust the acidity to pH 1, and the precipitate that formed was collected by filtration, washed with water and MeOH, and dried in a vacuum oven to give trans-2-({4'-[(6-chloro-1,3-benzothiazol-2-yl) amino]-1,1'-biphenyl-4-yl}carbonyl)cyclobutanecarboxylic acid (16 mg, 10%). LC-MS ret. time 3.69; m/z 463.1 (MH+); 1H NMR (400 MHz, DMSO-d6) delta 2.01-2.23 (m, 3H), 2.32 (m, 1H), 3.43 (m, 1H), 4.32 (m, 1H), 7.35 (m, 1H), 7.31 (m, 1H), 7.62 (d, 1H), 7.81 (m, 4H), 7.90 (d, 2H), 7.98 (m, 3H), 10.77 (s, 1H), 12.29 (s, 1H).

Reference： [1]Patent: US2004/224997,2004,A1 .Location in patent: Page 44; 68

57
[ 3622-23-9 ]
[ 590392-52-2 ]
N-(6-chlorobenzothiazol-2-yl)-N-[1-((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-ylmethyl)piperidin-4-yl]-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; at 200℃; for 0.25h;	A mixture of 2, 6-dichlorobenzothiazole [CAS No. 3622-23-9] (200 mg), Intermediate 4 (301 mg) and DIPEA (0.55 ml) in NMP (2 ml) was heated in the microwave at 200C for 15 min. The reaction mixture was partitioned between ET20 and H20 (30 ml each). The aqueous was extracted with ET20 (10 mi) and the combined organics washed with H20 (30 ml) and brine (30 ML), dried (MGS04) and evaporated. The crude product was purified by column chromatography on silica eluting with 30% EtOAc/heptane to give the title compound as a cream-coloured solid (170 mg). RT 2.50 minutes. M+H 402.

Reference： [1]Patent: WO2005/3127,2005,A1 .Location in patent: Page 46

58
[ 3622-23-9 ]
[ 23877-67-0 ]
[ 841200-47-3 ]

Yield	Reaction Conditions	Operation in experiment
76%	With caesium carbonate; In acetone; for 72h;Heating / reflux;	To a solution of 4-(2-diethylamino-ethoxy)-phenol (500 mg, 2.39 mmol) in acetone (7 mL) containing Cs2CO3 (876 mg, 2.69 mmol) was added <strong>[3622-23-9]2,6-dichlorobenzothiazole</strong> (365 mg, 1.79 mmol). The mixture was heated at reflux for 3 days. The reaction mixture was filtered, and the filtrate was concentrated under reduced pressure to give a brown oil, which was purified on SiO2 (35 g; acetone) to give 624 mg (76% yield) of the desired product. TLC (SiO2, acetone): Rf=0.23. MS (ESI): mass found for C19H21ClN2O2S, 376.10; m/z found, 377.1 [M+H]+. 1H NMR (400 MHz, CDCl3): 7.64 (d, J=8.5, 2H), 7.34 (d, J=8.8, 1H), 7.25 (d, J=6.8, 2H), 6.96 (d, J=9.1, 2H).
76%	With caesium carbonate; for 72h;Heating / reflux;	C. {2-[4-(6-Chloro-benzothiazol-2-yloxy)-phenoxy]-ethyl}-diethyl-amine; To a solution of 4- (2-diethylamino-ethoxy)-phenol (500 mg, 2.39 MMOL) in acetone (7 mL) containing CS2CO3 (876 mg, 2.69 MMOL) was added 2, 6-DICHLOROBENZTHIAZOLE (365 mg, 1.79 MMOL). The mixture was heated at reflux for 3 days. The reaction mixture was filtered, and the filtrate was concentrated under reduced pressure to give a brown oil, which was purified on SI02 (35 g; acetone) to give 624 mg (76% yield) of the desired product. TLC (SI02, acetone): Rf = 0. 23. MS (ESI) : mass found for C19H21CIN202S, 376.10 ; m/z found, 377.1 [M+H]. 1 H NMR (400 MHz, CDC13) : 7.64 (d, J = 8.5, 2H), 7.34 (d, J = 8.8, 1 H), 7.25 (d, J = 6.8, 2H), 6.96 (d, J = 9.1, 2H)

Reference： [1]Patent: US2008/194630,2008,A1 .Location in patent: Page/Page column 30-31
[2]Patent: WO2005/12296,2005,A1 .Location in patent: Page/Page column 83

59
[ 3622-23-9 ]
[ 868592-02-3 ]
C₁₉H₂₅ClN₂O₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With caesium carbonate;tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 85℃; for 15h;	Example 217; 2,6-Dichloro-benzothiazole (160 mg, 0.784 mmol), 3-cyclopentylamino-propionic acid tert-butyl ester (349 mg, 1.638 mmol), Pd2(dba)3 (55.0 mg, 0.06 mmol), 9,9-dimethyl-4,5- bis (diphenylphosphino)xanthene (71.1 mg, 0.123 mmol) and Cs2CO3 (670 mg, 2.055 mmol) were combined in dioxane (6 mL). The reaction mixture was heated to 85C (oil bath temperature) for 15 h. The reaction was cooled to room temperature and NH4CI (aq) was added. The product was extracted with EtOAc (4X15 mL), dried over MgS04, filtered and concentrated. The residue was purified by silica gel' chromatography (2% EtOAc-hexane) to furnish 66 mg of the product. The ester (66 mg) was charged with 4M HCl in dioxane (3 mL) and the reaction was stirred overnight at room temperature as indicated in general procedure G1 to afford the HCl salt of 3-[(6-Chloro-benzothiaZO172-yl)-cyclopentyl-amino]- propionic acid (66 mg). LCMS m/z: 326.

Reference： [1]Patent: WO2005/103022,2005,A1 .Location in patent: Page/Page column 138

60
[ 3622-23-9 ]
[ 106-40-1 ]
N-(4-bromophenyl)-6-chlorobenzo[d]thiazol-2-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
93%		A mixture of <strong>[3622-23-9]2,6-dichlorobenzothiazole</strong> (0.71 g, 3.5 mmol) and 4-bromoaniline (0.61 g, 3.5 mmol) in n-butanol (6 mL) was heated at 60-700C under nitrogen to obtain a solution, to which 4 M HCl in dioxane (0.43 mL, 1.73 mmol) was then slowly added dropwise. The reaction mixture was then heated at 900C for 18 h. Upon cooling to it, the reaction mixture was concentrated under reduced pressure. The resulting solid was triturated with ethanol and collected by filtration. This yielded 1.09 g (93%) of the title compound. LCMS in/z 339 (MH+); retention time 3.98 min. 1H NuMR (CD3OD) 57.31 (d, IH), 7.42-7.58 (m, 5H), 7.61 (d, IH).
80%	With hydrogenchloride; In 1,4-dioxane; ethanol; at 140℃; for 1h;Microwave irradiation;	EXAMPLE 1(5)-2-((7-(4-(6-Chlorobenzo[J]thiazol-2-ylamino)phenyl)-[l,2J4]triazolot4,3- a ]pyridin-3 -yl)methyl)-3 -methylbulano ic acid Preparation IA: N-(4-Bromophenyl)-6-chlorobenzo[<f]thiazol-2~amme [0097] To a suspension of <strong>[3622-23-9]2,6-dichlorobenzothiazole</strong> (2.52 g, 12.3 mmol) and 4- bromoaniline (2.12g, 12.2 mmol) in EtOH (15 mL) was added 4 nu HCl in dioxane (0.2 mL, 0.8 mmol). The reaction mixture was stirred at 1400C in a microwave reactor for 1 h. After cooling to room temperature, the resulting suspension was filtered. The collected solid was washed with MeOH (10 mL), and dried in a 500C vacuum oven for 16 h to afford 3.28 g (80%) of the title compound as a white solid. HPLC/MS (method C): retention time = 4.24 min, [M+H]+ = 339.0.

Reference： [1]Patent: WO2006/44775,2006,A2 .Location in patent: Page/Page column 22
[2]Patent: WO2009/126861,2009,A2 .Location in patent: Page/Page column 33

61
[ 3622-23-9 ]
[ 33786-89-9 ]
[ 374554-91-3 ]

Yield	Reaction Conditions	Operation in experiment
	With n-butyllithium; In tetrahydrofuran; hexane; water; ethyl acetate;	REFERENCE EXAMPLE 76 To a solution of 5-chloro-1,3-benzenediamine (1.5 g) in tetrahydrofuran (30 ml) was added slowly a 1.5M solution of n-butyl lithium in n-hexane (5.61 ml) at 0 C. The resultant mixture was stirred for 30 minutes at 0 C. To the mixture was added a solution of <strong>[3622-23-9]2,6-dichlorobenzothiazole</strong> (429 mg) in tetrahydrofuran (5 ml). After stirring for 15 minutes at 0 C. and for an hour at ambient temperature, the reaction mixture was poured into a mixture of water and ethyl acetate. The separated organic layer was washed well with 0.1N-hydrochloric acid (total 400 ml). After evaporation under reduced pressure, the residue was crystallized from methanol to give 5-chloro-N-(6-chlorobenzothiazol-2-yl)-benzene-1,3-diamine (171 mg). APCI-Mass: 312.20, 310.27 (m/z, (M+H)+) NMR(DMSO-d6, delta): 5.50(2H, s), 6.28(1H, t, J=1.9 Hz), 6.81(1H, t, J=1.9 Hz), 7.07(1H, t, J=1.9 Hz), 7.33(1H, dd, J=2.2, 8.6 Hz), 7.56(1H, d, J=8.6 Hz), 7.94(1H, d, J=2.2 Hz), 10.41(1H, s).

Reference： [1]Patent: US2003/176454,2003,A1

62
[ 3622-23-9 ]
concentrated aqueous sodium-hydroxide [ No CAS ]
[ 376354-14-2 ]

Yield	Reaction Conditions	Operation in experiment
	With nitric acid; In sulfuric acid;	4.76 g (23 mmol) of <strong>[3622-23-9]2,6-dichlorobenzothiazole</strong>, in solution in 10 ml of concentrated sulphuric acid, are introduced into a 100 ml round-bottomed flask. The mixture is cooled to 17 C. in order to add a solution of 1.62 g (26 mmol) of nitric acid in 10 ml of sulphuric acid and then the temperature is allowed to rise to ambient temperature. The reaction mixture is poured onto ice and a concentrated aqueous sodium-hydroxide solution is added to the aqueous phase to pH 10 and it is extracted with ethyl acetate. The combined organic phases are dried over sodium sulphate and are concentrated under reduced pressure. The residue obtained is recrystallized from isopropyl ether. After filtration, 3.35 g of compound are isolated.

Reference： [1]Patent: US2003/153574,2003,A1

63
[ 3622-23-9 ]
[ 22328-78-5 ]
[ 256527-02-3 ]

Yield	Reaction Conditions	Operation in experiment
		Preparation 44 Ethyl (2S)-1-(6-chloro-1,3-benzothiazol-2-yl)-2-piperidinecarboxylate The title compound was prepared by a similar method to Preparation 42 from <strong>[3622-23-9]2,6-dichloro-1,3-benzothiazole</strong> [see J. Ind. Chem. Soc., (1993), 10, 565-569] and ethyl (2S)-2-piperidinecarboxylate (471 mg) [see J.A.C.S. (1993), 115(22), 9925-9938] to afford ethyl (2S)-1-(6-chloro-1,3-benzothiazol-2-yl)-2-piperidinecarboxylate as a solid. 1H-NMR (CDCl3) delta: 7.55 (1H, s), 7.40 (1H, d), 7.15 (1H, d), 5.05 (1H, d), 4.15 (2H, q), 3.65 (1H, m), 3.45 (1H, m), 2.22 (1H, m), 1.80 (2H, m), 1.60 (1H, m), 1.35 (1H, m), 1.15 (3H, t). . MS: 325 (MH+).

Reference： [1]Patent: US6372736,2002,B1

64
[ 3622-23-9 ]
1-tert-butoxy-4-trifluoromethanesulfonyl-oxy-1,2,3,6-tetrahydropyridine [ No CAS ]
1-tert-butoxycarbonyl-4-(6-chlorobenzothiazol-2-yl)-1,2,3,6-tetrahydropyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		1-tert-butoxycarbonyl-4-(6-chlorobenzothiazol-2-yl)-1,2,3,6-tetrahydropyridine Beginning with 2.0 gm (10 mMol) <strong>[3622-23-9]2,6-dichlorobenzothiazole</strong> and 3.91 gm (11.8 mMol) 1-tert-butoxy-4-trifluoromethanesulfonyloxy-1,2,3,6-tetrahydropyridine, 1.77 gm (51%) of the desired compound were prepared as a waxy solid substantially by the procedure described in EXAMPLE 14. EA: Calculated for C17H19N2O2SCl: Theory: C, 58.20; H, 5.46; N, 7.98. Found: C, 57.90; H, 5.48; N, 8.01.

Reference： [1]Patent: US6303627,2001,B1

65
[ 3622-23-9 ]
[ 18795-79-4 ]
[ 140688-06-8 ]

Yield	Reaction Conditions	Operation in experiment
1.46 g (72%)	With hydrogenchloride; NaH; In toluene; mineral oil;	EXAMPLE 9 1-[6-Chloro-2-benzothiazolyl]-4,5-diphenyl-3-pyrazolidinone [Method O] The reaction was conducted under a dry nitrogen atmosphere. A suspension of 4,5-diphenyl-3-pyrazolidinone (1.19 g, 5.00 mmol) in 35 mL toluene was treated with 0.40 g NaH (60% in mineral oil; hydride content 0.24 g, 10.0 mmol, 2.00 eq.), and the mixture stirred at 45 C. for 2 hours. <strong>[3622-23-9]2,6-Dichlorobenzothiazole</strong> (1.02 g, 5.00 mmol, 1.00 eq.) was added and stirring continued at 80 C. for 20 hours. After cooling, the reaction mixture was poured onto 30 mL ice-cooled 0.5N HCl, extracted with EtOAc, and the separated organic phase washed twice with brine, dried over Na2 SO4, and the solvent evaporated in vacuo. The residue was recrystallized from Et2 O:hexane to provide 1.46 g (72%) light tan crystals: mp 170.5-2.5 C. 1 H NMR (CDCl3) delta 4.07 (br d, J=6 Hz, 1H), 5.24 (br d, J=6 Hz, 1H), 7.16-7.58 (m, 14H); MS 405 (M+); titration pKa 6.6.
1.46 g (72%)	With hydrogenchloride; NaH; In toluene; mineral oil;	EXAMPLE 9 1-[6-Chloro-2-benzothiazolyl]-4,5-diphenyl-3-pyrazolidinone [Method O] The reaction was conducted under a dry nitrogen atmosphere. A suspension of 4,5-diphenyl-3-pyrazolidinone (1.19 g, 5.00 mmol) in 35 mL toluene was treated with 0.40 g NaH (60% in mineral oil; hydride content 0.24 g, 10.0 mmol, 2.00 eq.), and the mixture stirred at 45 C. for 2 hours. <strong>[3622-23-9]2,6-Dichlorobenzothiazole</strong> (1.02 g, 5.00 mmol, 1.00 eq.) was added and stirring continued at 80 C. for 20 hours. After cooling, the reaction mixture was poured onto 30 mL ice-cooled 0.5 N HCl, extracted with EtOAc, and the separated organic phase washed twice with brine, dried over Na2 SO4, and the solvent evaporated in vacuo. The residue was recrystallized from Et2 O:hexane to provide 1.46 g (72%) light tan crystals: mp 170.5-2.5 C. 1 H NMR (CDCl3) delta 4.07 (br d, J=6 Hz, 1H), 5.24 (br d, J=6 Hz, 1H), 7.16-7.58 (m, 14H);MS 405 (M+); titration pKa 6.60 Analysis for C22 H16 C1 N3 OS: Calc.: C, 65.10; H, 3.97; N, 10.35; Found: C, 64.85; H, 4.13; N, 10.12.

Reference： [1]Patent: US5300514,1994,A
[2]Patent: US5399565,1995,A

66
[ 3622-23-9 ]
[ 176976-31-1 ]
(+)-(4AR)-(10BR)-4-methyl-8-(6-chloro-2-benzothiazolylthio)-10b-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinolin-3-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
86 mg (53%)	With potassium carbonate; In N-methyl-acetamide;	EXAMPLE 158 (+)-(4aR)-(10bR)-4-methyl-8-(6-chloro-2-benzothiazolylthio)-10b-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinolin-3-one STR175 A 15 mL round bottom flask was charged with (+)-(4aR)-(10bR)-4-methyl-8-mercapto-10b-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinolin-3-one (100 mg, 0.38 mmol), potassium carbonate (158 mg, 1.14 mmol), <strong>[3622-23-9]2,6-dichlorobenzothiazole</strong> (155mg, 0.76 mmol) and 1.5 mL of anhydrous dimethylformamide, fitted with a reflux condenser, and the stirred mixture was heated at 60, under nitrogen, for 18 h. The mixture was cooled, diluted with ethyl acetate (75 mL) and washed with brine (2*25 mL). The combined organic extracts were dried over sodium sulfate, concentrated, and purified by silica gel chromatography (ethyl acetate eluent) to give 86 mg (53%) of the title compound as an amorphous solid. mp 156-162. FDMS: m/e=429. alpha[D]589 =+63.53 (c=0.66, chloroform).
86 mg (53%)	With potassium carbonate; In N-methyl-acetamide;	EXAMPLE 158 (+)-(4aR)-(10bR)-4-methyl-8-(6-chloro-2-benzothiazolylthio)-10b-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinolin-3-one A 15 mL round bottom flask was charged with (+)-(4aR)-(10bR)-4-methyl-8-mercapto-10b-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinolin-3-one (100 mg, 0.38 mmol), potassium carbonate (158 mg, 1.14 mmol), <strong>[3622-23-9]2,6-dichlorobenzothiazole</strong> (155 mg, 0.76 mmol) and 1.5 mL of anhydrous dimethylformamide, fitted with a reflux condenser, and the stirred mixture was heated at 60, under nitrogen, for 18 h. The mixture was cooled, diluted with ethyl acetate (75 mL) and washed with brine (2*25 mL). The combined organic extracts were dried over sodium sulfate, concentrated, and purified by silica gel chromatography (ethyl acetate eluent) to give 86 mg (53%) of the title compound as an amorphous solid. mp 156-162. FDMS: m/e=429. alpha[D]589 =+63.53 (c=0.66, chloroform).

Reference： [1]Patent: US5578724,1996,A
[2]Patent: US5629007,1997,A

67
[ 3622-23-9 ]
[ 188787-60-2 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid; nitric acid; In n-heptane;	Step A Synthesis of 2,6-dichloro-7-nitrobenzothiazole as an Intermediate This compound was prepared in the manner of Step D, Example 6, with 8.0 grams (39 mmole) of <strong>[3622-23-9]2,6-dichlorobenzothiazole</strong>, 45 mL of concentrated sulfuric acid, and 3.8 mL (60 mmole) of concentrated nitric acid as reagents. The material was purified by column chromatography on silica gel. Elution was accomplished with 3:1 heptane:ethyl acetate. The product-containing fractions were combined and concentrated under reduced pressure, yielding 2,6-dichloro-7 nitrobenzothiazole. The NMR spectrum was consistent with the proposed structure.

Reference： [1]Patent: US5753595,1998,A

68
[ 3622-23-9 ]
[ 58859-46-4 ]
[ 909853-86-7 ]

Yield	Reaction Conditions	Operation in experiment
76%	In tetrahydrofuran; for 12h;Heating / reflux;	A mixture of <strong>[3622-23-9]2,6-dichloro-benzothiazole</strong> (1.83 g, 8.97 mmol, 1.0 equiv) and ethyl 4-amino-1-piperidine carboxylate (3.09 g, 17.93 mmol, 2.0 equiv) in anhydrous THF (20 mL) was heated to reflux for 12 h. Purification with column chromatography on silica eluting with ethyl acetate/hexane (3:1) yielded 2.5 g (76%) of the title compound. 1H NMR (400 MHz, DMSO): delta 1.18 (t, J=7.2 Hz, 3H), 1.33 (br m, 2H), 1.97 (br d, 2H), 3.01 (br s, 2H), 3.90 (br d, 3H), 4.04 (q, J=7.2 Hz, 2H), 7.21 (m, 1H), 7.36 (d, J=8.4 Hz, 1H), 7.78 (s, 1H), 8.16 (d, J=7.2 Hz, 1H). MS (ISP): 340.4 [M+H]+.

Reference： [1]Patent: US2006/205718,2006,A1 .Location in patent: Page/Page column 26
[2]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 6106 - 6113

69
[ 3622-23-9 ]
[ 70216-88-5 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; calcium hydroxide; hydroquinone; In water; dimethyl sulfoxide;	STR32 A mixture of 11 g (0.1 mole) of hydroquinone, 50 ml of dimethylsulphoxide and 3.7 g (0.05 mole) of calcium hydroxide is heated to 80 C., under nitrogen. A solution of 10.2 g (0.05 mole) of <strong>[3622-23-9]2,6-dichlorobenzothiazole</strong> in 10 ml of dimethylsulphoxide is then slowly added dropwise at this temperature, with stirring. The mixture is subsequently stirred at 80 C. for 8 hours. Working up is then carried out by a procedure in which the reaction mixture is concentrated by stripping off the solvent, water and aqueous hydrochloric acid are added to the residue which remains and the solid product which precipitates is filtered off with suction and dried. 11.1 g (80% of theory) of 4-(6-chloro-2-benzothiazolyl)-oxy-phenol are obtained in this manner. Melting point: 174 C. (after recrystallization from xylene).

Reference： [1]Patent: US4596594,1986,A

70
[ 42404-09-1 ]
[ 3622-23-9 ]
2-(6-chlorobenzothiazol-2-yl)-N-methyl-oxy acetanilide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide; In isopropyl alcohol; acetonitrile;	EXAMPLE 1 STR54 A solution of 4 g (0.02 mole) of 2,6-dichlorobenzothiazol in 10 ml of acetonitrile is added to a mixture of 3.3 g (0.02 mole) of glycolic acid N-methylanilide and 1.2 g (0.02 mole) of powdered potassium hydroxide in 50 ml of isopropanol at -15 C. and, when the addition has ended, the mixture is stirred at -5 C. for a further 15 hours. For working up, the reaction mixture is poured into water and the solid precipitated is filtered off with suction, rinsed with water, dried and crystallized from a mixture of acetic acid/petroleum ether (1:1). 4 g (75% of theory) of 2-(6-chlorobenzothiazol-2-yl)-N-methyl-oxy acetanilide of melting point 108 C. are obtained.

Reference： [1]Patent: US4784682,1988,A

71
[ 3622-23-9 ]
[ 21043-40-3 ]
6-chloro-2-(4-cyclopentylpiperazin-1-yl)benzothiazole hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
69%		Example 1 (General procedure A); 6-Chloro-2-(4-cyclopentylpiperazin-1-yl)benzothiazole, hydrochloride; A mixture of <strong>[3622-23-9]2,6-dichlorobenzothiazole</strong> (0.39 g, 1.9 mmol), 1-cyclopentylpiperazine (0.22 g, 1.4 mmol) and dimethylsulfoxide (2.0 ml.) was stirred at 130 0C for 23 h. The reaction mixture was allowed to cool and water (50 ml.) and potassium carbonate (1 g) was added. The resulting mixture was extracted with a mixture of ethyl acetate and dichloromethane and filtered. The filtrate was separated and the organic extract was washed with brine (2 x) and dried (MgSO4). The volatiles were evaporated to give a solid residue which was dissolved into a mixture of ethanol (30 ml.) and 1 N hydrochloric acid (2.5 ml_). Toluene was added and the mixture was concentrated. Ethanol and toluene was added and the mixture was concentrated again. This afforded a solid which was treated with ethanol (50 ml.) and heated to reflux temperature. The resulting mixture was left overnight for crystallization. This afforded after filtration and drying 0.35 g (69 %) of 6-chloro-2-(4-cyclopentylpiperazin-1-yl)benzo- thiazole, hydrochloride.

Reference： [1]Patent: WO2007/110364,2007,A1 .Location in patent: Page/Page column 36

72
[ 3622-23-9 ]
[ 590392-53-3 ]
N-(6-chlorobenzothiazol-2-yl)-N-[1-((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-ylmethyl)piperidin-4-yl]-N-methylamine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 6806 - 6810

73
[ 3622-23-9 ]
[ 100243-39-8 ]
[ 1161730-33-1 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In ethanol; water; at 150℃; for 0.0833333h;Microwave irradiation;	A stirred mixture of <strong>[3622-23-9]2,6-dichlorobenzo[d]thiazole</strong> (CAS No.3622-23-9, 0.314 g, 3.00 mmol), (S)-pyrrolidin-3-ol (0.314 g, 3.60 mmol), and potassium carbonate (1.24 g, 9.00 mmol) in water/ethanol (10 mL/8 mL) was heated at 150 C. under microwave irradiation for 5 minutes. The reaction mixture was cooled to room temperature then partitioned between dichloromethane and saturated aqueous sodium carbonate. The organic layer was dried (MgSO4) and filtered. The filtrate was concentrated under reduced pressure to give a crude solid that was purified by crystallization from ethyl acetate/hexane. Crystals were collected by filtration, then dried under vacuum to provide (S)-1-(6-chlorobenzo[d]thiazol-2-yl)pyrrolidin-3-ol. 1H NMR (300 MHz, CD3OD) delta ppm 2.04-2.14 (m, 1H), 2.16-2.29 (m, 1H), 3.48-3.55 (m, 1H), 3.59-3.75 (m, 3H), 4.54-4.59 (m, 1H), 7.26 (dd, J=2, 8 Hz, 1H), 7.40 (d, J=8 Hz, 1H), 7.67 (d, J=2 Hz, 1H); MS (DCI/NH3) m/z 255 (M+H)+.

Reference： [1]Patent: US2009/163464,2009,A1 .Location in patent: Page/Page column 44

74
[ 3622-23-9 ]
[ 1095340-42-3 ]
[ 1095340-74-1 ]

Reference： [1]Journal of Medicinal Chemistry,2009,vol. 52,p. 170 - 180

75
[ 51618-29-2 ]
[ 3622-23-9 ]

Reference： [1]Journal of Organic Chemistry,2009,vol. 74,p. 3229 - 3231

76
[ 3622-23-9 ]
[ 1258933-04-8 ]
[ 1258934-24-5 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium t-butanolate;tris-(dibenzylideneacetone)dipalladium(0); 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In toluene; at 85℃;	Example 111 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazatricyclo[4.3.1.13,8]undecane A mixture of the product of Example 2 (25 mg, 0.16 mmol), <strong>[3622-23-9]2,6-dichloro-1,3-benzothiazole</strong> (40 mg, 0.19 mmol), tris(dibenzylideneacetone)dipalladium(0) (9 mg), 2,2'-bis(diphenylphosphino)-1,1'-binaphthyl (12 mg) and sodium tert-butoxide (22 mg, 0.38 mmol) in toluene (7 mL) was stirred at 85 C. overnight. After the reaction mixture was concentrated under vacuum, the residue was purified by preparative HPLC [Mobile Phase A=water (10 mM NH4HCO3), B=acetonitrile, Gradient: 30-60% B in 9 minutes) to afford the title compound: 1H NMR (500 MHz, D2O) delta ppm 7.63 (d, 1H), 7.37 (t, 1H), 7.32 (t, 1H), 4.64 (br, 1H), 3.94-3.84 (m, 3H), 3.78-3.66 (m, 5H), 2.83 (s, 1H), 2.39-2.31 (m, 3H), 2.02-1.87 (m, 2H); LC-MS Method D (ESI+) m/z 320.0 (M+H)+, retention time 1.61 minutes.

Reference： [1]Patent: US2010/324027,2010,A1 .Location in patent: Page/Page column 33

77
[ 3622-23-9 ]
[ 1203507-00-9 ]
[ 1266398-75-7 ]

Reference： [1]Organic and Biomolecular Chemistry,2011,vol. 9,p. 559 - 570

78
[ 3622-23-9 ]
[ 1203507-00-9 ]
[ 1266398-82-6 ]

Reference： [1]Organic and Biomolecular Chemistry,2011,vol. 9,p. 559 - 570

79
[ 110-91-8 ]
[ 3622-23-9 ]
[ 259792-68-2 ]

Yield	Reaction Conditions	Operation in experiment
96%	With triethylamine; In dichloromethane; at 0 - 20℃; for 4h;	To a solution of <strong>[3622-23-9]2,6-dichlorobenzo[d]thiazole</strong> (5 g, 24.5 mmol) in dry dichloromethane (50 mL) was added morpholine (3.19 g, 36.6 mmol), and the mixture was cooled to 0C. To this cold reaction mixture was added triethylamine (3.71 g, 36.7 mmol) dropwise and the mixture was allowed to stir at room temperature for 4h. After the completion of the reaction, the reaction mixture was treated with H20 (2 x 20 mL) and extracted with dichloromethane. The organic layer was separated, dried over Na2S04, filtered and evaporated to afford a white solid which was triturated with diethyl ether to afford the title compound (5 g, 96 %). (0448) MS: 213.4 (M+H)+. (0449) 1H-NMR (400 MHz, DMSO-d6) d = 7.80 (d, J = 8.00 Hz, 1 H), 7.53(d, J = 2.00 Hz, 1 H), 7.13-7.14 (m, 1 H), 3.74-3.75 (m, 4H), 3.56-3.57 (m, 4H).
85%	With triethylamine; In dichloromethane; at 0 - 25℃; for 48h;	To a stirred solution of commercially available 2,6- 2,6-dichlorobenzo[cf]thiazole (500 g, 2.45 mol) in dichloromethane (4 L) was added triethylamine (1031 ml_, 7.35 mol) and morpholine (290 ml_, 3.67 mol) at 0 C. Then the reaction mixture was stirred at 25 C for 48 h. After completion of the reaction (monitored by TLC), water was added to the reaction mixture, followed by extraction using dichloromethane (2 x 2.5 L). The organic layer was dried over Na2S04, filtered and evaporated under reduced pressure to afford the crude product. To the crude material was added methyl ferf-butyl ether (1 L), and the mixture was stirred for 2 h. The solid was collected by filtration, and dried under line vacuum for 6 h to afford the title compound as a pale brown solid (530 g, 85%).1H-NMR (400 MHz, DMSO -d6) d = 7.93-7.94 (m, 1 H), 7.43-7.44 (m, 1 H), 7.28-7.29 (m, 1 H), 3.72- 3.74 (m, 4H), 3.54-3.55 (m, 4H).MS: 255.1 (M+H)+.
82%	With 1H-imidazole; sodium chloride; In water; for 6h;Reflux; Green chemistry;	General procedure: In a 50-mL, round-bottom flask, 0.87 g (0.01 mol) of morpholine, 0.68 g(0.01 mol) of imidazole, 0.274 g (0.001 mol) of tributylbenzyl ammonium choride,and 1.69 g (0.01 mol) 2-chlorobenzothiazole were added to 20mL of 5% NaCl (aqueous)solution. The reaction mixture was refluxed for 6 h. The progress of the reactionwas monitored by thin-layer chromatography (TLC). After completion of the reaction,the aqueous layer was washed with ethyl acetate (310 mL). The combinedorganic layer was dried over anhydrous Na2SO4 and concentrated at reduced pressure.Products were purified either by crystallizing or by flash chromatography. Whitecrystalline solid

Reference： [1]Patent: WO2019/134978,2019,A1 .Location in patent: Page/Page column 80
[2]RSC Advances,2013,vol. 3,p. 18783 - 18786
[3]Patent: WO2019/233883,2019,A1 .Location in patent: Page/Page column 62-63
[4]Synthetic Communications,2014,vol. 44,p. 2645 - 2655
[5]Organic and Biomolecular Chemistry,2011,vol. 9,p. 1324 - 1327

80
[ 110-85-0 ]
[ 3622-23-9 ]
[ 153025-29-7 ]
[ 863001-13-2 ]

Reference： [1]Organic and Biomolecular Chemistry,2011,vol. 9,p. 1324 - 1327

81
[ 3622-23-9 ]
[ 51011-54-2 ]

Reference： [1]Chemistry and biodiversity,2011,vol. 8,p. 253 - 265

82
[ 3622-23-9 ]
C₁₀H₂₁NO [ No CAS ]
C₁₇H₂₃ClN₂OS [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2011,vol. 2,p. 603 - 607

83
[ 3622-23-9 ]
[ 25137-01-3 ]
[ 1340598-32-4 ]

Yield	Reaction Conditions	Operation in experiment
61%	In (+/-)-2-pentanol; acetonitrile; at 150℃; for 0.5h;Microwave irradiation;	Example 2b: (3R)-N-{2-[4-(Aminosulfonyl)phenyl]ethyl}-1 -(6-chloro-1 ,3- benzothiazol-2-yl)-3-piperidinecarboxamide (E2b)Step 1 : Ethyl (3R)-1 -(6-chloro-1 ,3-benzothiazol-2-yl)-3-piperidinecarboxylateA mixture of ethyl (3R)-3-piperidinecarboxylate (0.582 g, 3.70 mmol) and 2,6- dichloro-1 ,3-benzothiazole (0.510 g, 2.5 mmol) in acetonitrile (0.4 ml),2-pentanol (1 .600 ml) was microwaved at 150C during 30 min on high absorbance. The solvent of the mixture was then removed in vacuo. The crude was purified again by normal phase using a mixture 1 :1 of ethyl acetate: Isohexane and then checked by LCMS and NMR. 497mg; 61 %.LCMS: ES+ MH+ 324.8

Reference： [1]Patent: WO2011/131975,2011,A1 .Location in patent: Page/Page column 30-31

84
[ 3622-23-9 ]
[ 37675-18-6 ]
[ 1340598-30-2 ]

Yield	Reaction Conditions	Operation in experiment
61.1%	In (+/-)-2-pentanol; acetonitrile; at 200℃; for 0.166667h;Microwave irradiation;	Example 2a: (3S)-N-{2-[4-(Aminosulfonyl)phenyl]ethyl}-1 -(6-chloro-1 ,3- benzothiazol-2-yl)-3-piperidinecarboxamide (E2a)Step 1 : Ethyl (3S)-1 -(6-chloro-1 ,3-benzothiazol-2-yl)-3-piperidinecarboxylate A mixture of ethyl (3S)-3-piperidinecarboxylate (0.582 g, 3.7 mmol) and 2,6-dichloro- 1 ,3- benzothiazole (0.510 g, 2.5 mmol) in acetonitrile (0.4 ml),2-pentanol (1.600 ml) was microwaved at 200C during 10 min on high absorbance. The solvent of the mixture was then removed in vacuo. The resulting residue was dissolved in methanol and it was purified on a 5g SCX cartridge.The solvent was removed in vacuo to give the title compound but only 65% pure. Therefore the crude was purified again by normal phase using a mixture 1 :1 of ethyl acetate: Isohexane and then checked by LCMS and NMR. 0.496g; 61.1 %.LCMS: ES+ M+ 324.8

Reference： [1]Patent: WO2011/131975,2011,A1 .Location in patent: Page/Page column 29-30

85
[ 3622-23-9 ]
[ 1340598-31-3 ]

Reference： [1]Patent: WO2011/131975,2011,A1

86
[ 3622-23-9 ]
[ 1340598-15-3 ]

Reference： [1]Patent: WO2011/131975,2011,A1

87
[ 3622-23-9 ]
[ 1340598-33-5 ]

Reference： [1]Patent: WO2011/131975,2011,A1

88
[ 3622-23-9 ]
[ 1340598-17-5 ]

Reference： [1]Patent: WO2011/131975,2011,A1

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[ CAS No. 3622-23-9 ] {[proInfo.proName]}

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Medicinal Chemistry

Safety of [ 3622-23-9 ]

Application In Synthesis of [ 3622-23-9 ]

[ 3622-23-9 ] Synthesis Path-Upstream 1~8

[ 3622-23-9 ] Synthesis Path-Downstream 1~88

Related Functional Groups of [ 3622-23-9 ]

Chlorides

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 3622-23-9 ]