11-Chloro-dibenzo[b,f][1,4]thiazepine supplier

Name
11-Chloro-dibenzo[b,f][1,4]thiazepine
EINECS
CAS No. 13745-86-3
Article Data43
CAS DataBase
Density 1.329 g/cm³
Solubility
Melting Point
Formula C₁₃H₈ClNS
Boiling Point 384.595 °C at 760 mmHg
Molecular Weight 245.732
Flash Point 186.397 °C
Transport Information
Appearance Pale-Yellow Solid
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 11-Chlordibenzo[b,f][1,4]thiazepin;
PSA 37.66000
LogP 3.90390

Synthetic route

: 3159-07-7
dibenzo[b,f][1,4]thiazepin-11-one

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
With trichlorophosphate In toluene at 100℃; for 12h; Inert atmosphere;	99%
With N,N-dimethyl-aniline; trichlorophosphate at 106℃; for 6h; Heating / reflux;	97%
With N,N-dimethyl-aniline; trichlorophosphate at 106℃; for 6h; Heating / reflux;	97%

: 54920-98-8
2-((2-aminophenyl)thio)benzoic acid

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
With trichlorophosphate for 5 - 6h; Product distribution / selectivity; Heating / reflux;
With triethylamine; trichlorophosphate In toluene for 5 - 6h; Product distribution / selectivity; Heating / reflux;
With trichlorophosphate In toluene for 5 - 6h; Product distribution / selectivity; Heating / reflux;

: 3159-07-7
dibenzo[b,f][1,4]thiazepin-11-one

dibenzo[b,f][1,4]thiazepine(10H)one: dibenzo[b,f][1,4]thiazepine(10H)one

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
With phosphorus pentachloride; nitrogen In dichloromethane
With phosphorus pentachloride; nitrogen In dichloromethane; toluene

: 111974-73-3
phenyl [2-(phenylsulphanyl)phenyl]carbamate

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: polyphosphoric acid / Heating 2: N,N-dimethyl-aniline; trichlorophosphate / 105 °C View Scheme
Multi-step reaction with 2 steps 1: PPA / 100 °C 2: trichlorophosphate / N,N-dimethyl-aniline; dichloromethane View Scheme
Multi-step reaction with 2 steps 1: polyphosphoric acid / 8 h / 100 - 105 °C 2: N,N-dimethyl-aniline; trichlorophosphate / toluene View Scheme
Multi-step reaction with 2 steps 1: methanesulfonic acid; phosphorus pentoxide / 2.5 h / 80 - 110 °C 2: trichlorophosphate; N,N-dimethyl-aniline / 3 h / 120 °C View Scheme

: 4171-83-9
2-nitrophenyl phenyl sulfide

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: hydrogen / methanol / 4137.29 Torr 2: sodium carbonate 3: polyphosphoric acid / Heating 4: N,N-dimethyl-aniline; trichlorophosphate / 105 °C View Scheme
Multi-step reaction with 4 steps 1: hydrogen / methanol / 4137.29 Torr 2: sodium carbonate / tetrahydrofuran; water 3: PPA / 100 °C 4: trichlorophosphate / N,N-dimethyl-aniline; dichloromethane View Scheme
Multi-step reaction with 4 steps 1: iron; ammonium chloride / water 2: sodium carbonate / toluene 3: polyphosphoric acid / 8 h / 100 - 105 °C 4: N,N-dimethyl-aniline; trichlorophosphate / toluene View Scheme

: 1134-94-7
2-phenylsulfanyl-aniline

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: sodium carbonate 2: polyphosphoric acid / Heating 3: N,N-dimethyl-aniline; trichlorophosphate / 105 °C View Scheme
Multi-step reaction with 3 steps 1: sodium carbonate / tetrahydrofuran; water 2: PPA / 100 °C 3: trichlorophosphate / N,N-dimethyl-aniline; dichloromethane View Scheme
Multi-step reaction with 3 steps 1: sodium carbonate / toluene 2: polyphosphoric acid / 8 h / 100 - 105 °C 3: N,N-dimethyl-aniline; trichlorophosphate / toluene View Scheme
Multi-step reaction with 3 steps 1.1: toluene / 0.08 h / 4 °C 1.2: 1.5 h / 4 °C 2.1: methanesulfonic acid; phosphorus pentoxide / 2.5 h / 80 - 110 °C 3.1: trichlorophosphate; N,N-dimethyl-aniline / 3 h / 120 °C View Scheme

: 108-98-5
thiophenol

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: sodium hydroxide / dimethyl sulfoxide / 80 °C 2: hydrogen / methanol / 4137.29 Torr 3: sodium carbonate / tetrahydrofuran; water 4: PPA / 100 °C 5: trichlorophosphate / N,N-dimethyl-aniline; dichloromethane View Scheme
Multi-step reaction with 5 steps 1: copper; sodium hydroxide / tetralin / 6 h / 130 °C 2: sulfuric acid / toluene / 1 h / 0 - 80 °C 3: hydroxylamine hydrochloride / ethanol / 3 h / Reflux 4: toluene-4-sulfonic acid / toluene / Reflux 5: trichlorophosphate / 4 h / Reflux View Scheme
Multi-step reaction with 5 steps 1: sodium hydroxide / methanol 2: iron; ammonium chloride / water 3: sodium carbonate / toluene 4: polyphosphoric acid / 8 h / 100 - 105 °C 5: N,N-dimethyl-aniline; trichlorophosphate / toluene View Scheme

: 88-73-3
2-Chloronitrobenzene

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: sodium hydroxide / dimethyl sulfoxide / 80 °C 2: hydrogen / methanol / 4137.29 Torr 3: sodium carbonate / tetrahydrofuran; water 4: PPA / 100 °C 5: trichlorophosphate / N,N-dimethyl-aniline; dichloromethane View Scheme
Multi-step reaction with 5 steps 1: sodium hydroxide / methanol 2: iron; ammonium chloride / water 3: sodium carbonate / toluene 4: polyphosphoric acid / 8 h / 100 - 105 °C 5: N,N-dimethyl-aniline; trichlorophosphate / toluene View Scheme

: 147-93-3
Thiosalicylic acid

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: potassium hydroxide / water; isopropyl alcohol 2: ethyl acetate 3: triethylamine; benzotriazol-1-ol / dichloromethane 4: trichlorophosphate View Scheme
Multi-step reaction with 4 steps 1: potassium hydroxide / water; isopropyl alcohol / 20 °C 2: hydrogen; palladium on activated charcoal / ethyl acetate / 20 °C 3: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol; triethylamine / dichloromethane / 12 h / 20 °C 4: trichlorophosphate / 2 h / Reflux View Scheme
Multi-step reaction with 4 steps 1: potassium hydroxide / isopropyl alcohol; water / 20 °C 2: hydrogen; palladium on activated charcoal / ethyl acetate / 20 °C 3: triethylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / dichloromethane / 12 h / 20 °C 4: trichlorophosphate / 2 h / Reflux View Scheme

: 1493-27-2
ortho-nitrofluorobenzene

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: potassium hydroxide / water; isopropyl alcohol 2: ethyl acetate 3: triethylamine; benzotriazol-1-ol / dichloromethane 4: trichlorophosphate View Scheme
Multi-step reaction with 4 steps 1: potassium hydroxide / water; isopropyl alcohol / 20 °C 2: hydrogen; palladium on activated charcoal / ethyl acetate / 20 °C 3: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol; triethylamine / dichloromethane / 12 h / 20 °C 4: trichlorophosphate / 2 h / Reflux View Scheme
Multi-step reaction with 4 steps 1: potassium hydroxide / isopropyl alcohol; water / 20 °C 2: hydrogen; palladium on activated charcoal / ethyl acetate / 20 °C 3: triethylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / dichloromethane / 12 h / 20 °C 4: trichlorophosphate / 2 h / Reflux View Scheme

: 19806-43-0
2‑(2‑nitrophenylsulfanyl)benzoic acid

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: ethyl acetate 2: triethylamine; benzotriazol-1-ol / dichloromethane 3: trichlorophosphate View Scheme
Multi-step reaction with 3 steps 1: hydrogen; palladium on activated charcoal / ethyl acetate / 20 °C 2: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol; triethylamine / dichloromethane / 12 h / 20 °C 3: trichlorophosphate / 2 h / Reflux View Scheme
Multi-step reaction with 3 steps 1: hydrogen; palladium on activated charcoal / ethyl acetate / 20 °C 2: triethylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / dichloromethane / 12 h / 20 °C 3: trichlorophosphate / 2 h / Reflux View Scheme

: 1527-12-4
2-(phenylthio)benzoic acid

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: sulfuric acid / toluene / 1 h / 0 - 80 °C 2: hydroxylamine hydrochloride / ethanol / 3 h / Reflux 3: toluene-4-sulfonic acid / toluene / Reflux 4: trichlorophosphate / 4 h / Reflux View Scheme

: 492-22-8
thio-xanthene-9-one

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: hydroxylamine hydrochloride / ethanol / 3 h / Reflux 2: toluene-4-sulfonic acid / toluene / Reflux 3: trichlorophosphate / 4 h / Reflux View Scheme

: 20169-45-3
9H-thioxanthen-9-one oxime

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: toluene-4-sulfonic acid / toluene / Reflux 2: trichlorophosphate / 4 h / Reflux View Scheme

: 118-91-2
ortho-chlorobenzoic acid

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: copper; sodium hydroxide / tetralin / 6 h / 130 °C 2: sulfuric acid / toluene / 1 h / 0 - 80 °C 3: hydroxylamine hydrochloride / ethanol / 3 h / Reflux 4: toluene-4-sulfonic acid / toluene / Reflux 5: trichlorophosphate / 4 h / Reflux View Scheme

: 137-07-5
2-amino-benzenethiol

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: potassium carbonate; iron; copper / N,N-dimethyl-formamide / 3 h / 120 °C 2.1: toluene / 0.08 h / 4 °C 2.2: 1.5 h / 4 °C 3.1: methanesulfonic acid; phosphorus pentoxide / 2.5 h / 80 - 110 °C 4.1: trichlorophosphate; N,N-dimethyl-aniline / 3 h / 120 °C View Scheme

: 591-50-4
iodobenzene

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: potassium carbonate; iron; copper / N,N-dimethyl-formamide / 3 h / 120 °C 2.1: toluene / 0.08 h / 4 °C 2.2: 1.5 h / 4 °C 3.1: methanesulfonic acid; phosphorus pentoxide / 2.5 h / 80 - 110 °C 4.1: trichlorophosphate; N,N-dimethyl-aniline / 3 h / 120 °C View Scheme

: dibenzo[b,f][1,4]thiazepin-11-ol

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
With trichlorophosphate at 70℃; for 3h;

: 13349-82-1
1-[2-(2-hydroxyethoxy)ethyl]piperazine

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: 111974-69-7
Quetiapine

Conditions

Conditions	Yield
In toluene at 105 - 107℃;	99%
In toluene at 110 - 120℃; for 8h; Product distribution / selectivity;	98%
In toluene Reflux;	92%

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: (2-(piperazin-1-yl)ethoxy)methanol

: 111974-69-7
Quetiapine

Conditions

Conditions	Yield
With 1,3-bis[(diphenylphosphino)propane]dichloronickel(II); N,N,N′,N′-tetramethyl-N″-tert-butylguanidine; 4-phenyl-N-methylpyridinium iodide; 4,4'-di-tert-butyl-2,2'-bipyridine; zinc In dimethyl sulfoxide at 80℃; for 8h; Reagent/catalyst; Inert atmosphere;	99%

: 5308-25-8
4-ethylpiperazine

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: 1011758-03-4
11-[4-ethyl-1-piperazinyl]dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
With tetrabutylammomium bromide; sodium carbonate In toluene for 5h;	96%

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: 693-04-9
butyl magnesium bromide

: 11-butyl-dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
iron(III)-acetylacetonate In tetrahydrofuran; 1-methyl-pyrrolidin-2-one; diethyl ether at -78 - 20℃; for 0.0833333h; Product distribution / selectivity;	93%
iron(III)-acetylacetonate In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 20℃; for 0.0833333h; Product distribution / selectivity;	93%

: 123-75-1
pyrrolidine

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: 1345730-54-2
11-(pyrrolidin-1-yl)dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
With triethylamine In toluene at 100℃; for 6h;	92%

: 288-32-4
1H-imidazole

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: 1345730-51-9
11-(imidazol-1-yl)dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
With triethylamine In toluene at 100℃; for 7h;	92%

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: 99-92-3
4-Aminoacetophenone

: 1-(4-(dibenzo[b,f][1,4]thiazepin-11-ylamino)phenyl)ethanone

Conditions

Conditions	Yield
With pyridine for 4h; Heating;	91%

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: 931-51-1
cyclohexylmagnesiumchloride

: 11-cyclohexyl-dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
iron(III)-acetylacetonate In tetrahydrofuran; 1-methyl-pyrrolidin-2-one; diethyl ether at -78 - 20℃; for 0.0833333h; Product distribution / selectivity;	89%
iron(III)-acetylacetonate In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 20℃; for 0.0833333h; Product distribution / selectivity;	89%

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: 288-88-0
1,2,4-Triazole

: 1345730-55-3
11-(1,2,4-triazol-1-yl)dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
With triethylamine In toluene at 100℃; for 6h;	89%

: 110-85-0
piperazine

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: 5747-48-8
11-(1-piperazinyl)dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
With hydrogenchloride In ethanol; toluene	88%
With hydrogenchloride In ethanol; toluene	88%
With hydrogenchloride In ethanol; toluene	88%

: 110-85-0
piperazine

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: 945668-94-0
11-[4-(2-hydroxyethyl)-1-piperazinyl]dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
With potassium carbonate; potassium iodide In 5,5-dimethyl-1,3-cyclohexadiene at 105 - 115℃; for 5h; Reagent/catalyst;	88%
In toluene for 4h; Heating;

: 110-85-0
piperazine

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: 753475-15-9
11-piperazin-1-yldibenzo[b,f][1,4]thiazepine hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In isopropyl alcohol; toluene	88%

: 693-98-1
2-methylimidazole

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: 1345730-52-0
11-(2-methylimidazol-1-yl)dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
With triethylamine In toluene at 100℃; for 8h;	88%

: 110-85-0
piperazine

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: N-Dealkyl Quetiapine dihydrochloride

Conditions

Conditions	Yield
With IPA-HCl In toluene	87%
In toluene
In dimethyl sulfoxide; toluene at 25 - 30℃; for 3h; Product distribution / selectivity; Industry scale; Inert atmosphere;

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: (1,3-dioxan-2-yl)ethylmagnesium bromide

: 11-(2-[1,3]dioxane-2-yl-ethyl)-dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
iron(III)-acetylacetonate In tetrahydrofuran; 1-methyl-pyrrolidin-2-one; diethyl ether at -78 - 20℃; for 0.0833333h; Product distribution / selectivity;	86%

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: 1,3-dioxane-2-yl-ethyl magnesium chloride

: 11-(2-[1,3]dioxane-2-yl-ethyl)-dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
iron(III)-acetylacetonate In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 20℃; for 0.0833333h; Product distribution / selectivity;	86%

: 109-83-1
(2-hydroxyethyl)(methyl)amine

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: C16H16N2OS

Conditions

Conditions	Yield
With triethylamine In toluene at 60 - 65℃; for 8h;	83%

: 822-36-6
4-methyl-1H-imidazole

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: 1345730-53-1
11-(4-methylimidazol-1-yl)dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
With triethylamine In toluene at 100℃; for 8h;	80%

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: 765-30-0
Cyclopropylamine

: 11-(cyclopropylamino)dibenzo[b,f][1,4]thiazepine hydrochloride

Conditions

Conditions	Yield
Stage #1: 11-chloro-dibenzo[b,f][1,4]thiazepine; Cyclopropylamine With triethylamine In water; toluene at 60 - 70℃; for 6h; Stage #2: With hydrogenchloride In hexane	79%

: 110-85-0
piperazine

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: 1159882-47-9
11-piperazin-1-yldibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
In o-xylene at 20 - 142℃; for 40h; Heating / reflux;	78%

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: 100-46-9
benzylamine

: 1345730-60-0
11-(benzylamino)dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
With triethylamine at 60 - 65℃; for 4h;	76%

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: 131288-11-4
(R)-2-benzylpiperazine

: 11-(3-(R)-benzylpiperazin-1-yl)dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
In toluene for 19h; Heating / reflux;	74%

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: 57260-71-6
1-t-Butoxycarbonylpiperazine

: 1217310-64-9
(E)-tert-butyl 4-(dibenzo[b,f][1,4]thiazepin-11-yl)piperazine-1-carboxylate

Conditions

Conditions	Yield
In o-xylene at 130℃; for 7h;	62%

: 103-76-4
1-(2-hydroxyethyl)piperazine

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: 329216-67-3
O-Dealkyl Quetiapine

Conditions

Conditions	Yield
In xylene at 170℃; for 12 - 18h;	53%
In xylene Heating;
In 1-methyl-pyrrolidin-2-one; toluene for 6 - 8h; Heating / reflux;

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: 7-(benzyloxy)-12-(10,11-difluoro-7,12-dihydrobenzo[e]naphtho[1,2-b]thiepin-7-yl)-3,4,12,12a-tetrahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dione

: 7-(benzyloxy)-12-(dibenzo[b,f][1,4]thiazepin-11-yl)-3,4,12,12a-tetrahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dione

Conditions

Conditions	Yield
Stage #1: 7-(benzyloxy)-12-(10,11-difluoro-7,12-dihydrobenzo[e]naphtho[1,2-b]thiepin-7-yl)-3,4,12,12a-tetrahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dione With potassium carbonate In dimethyl sulfoxide at 20℃; for 0.25h; Inert atmosphere; Stage #2: 11-chloro-dibenzo[b,f][1,4]thiazepine In dimethyl sulfoxide at 80℃; for 0.5h; Inert atmosphere;	46%

: 13349-82-1
1-[2-(2-hydroxyethoxy)ethyl]piperazine

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: 110-17-8
(2E)-but-2-enedioic acid

: quetiapine hemi-fumarate

Conditions

Conditions	Yield
Stage #1: 1-[2-(2-hydroxyethoxy)ethyl]piperazine; 11-chloro-dibenzo[b,f][1,4]thiazepine With triethylamine In toluene at 95℃; for 60h; Stage #2: (2E)-but-2-enedioic acid In ethanol at 25℃; for 0.5h; Product distribution / selectivity;	40%

...Expand

: 109-06-8
α-picoline

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: C19H14N2S

Conditions

Conditions	Yield
Stage #1: α-picoline With n-butyllithium In tetrahydrofuran at -78 - 20℃; for 2h; Inert atmosphere; Stage #2: 11-chloro-dibenzo[b,f][1,4]thiazepine In tetrahydrofuran at -78 - 20℃; for 12h; Inert atmosphere;	28%

: 110-89-4
piperidine

: 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine

: 5814-72-2
11-piperidin-1-yl-dibenzo[b,f][1,4]thiazepine

Conditions

Conditions	Yield
In xylene for 5h; Heating;

11-Chloro-dibenzo[b,f][1,4]thiazepine Specification

The CAS register number of Dibenzo[b,f][1,4]thiazepine,11-chloro- is 13745-86-3. It also can be called as 11-Chlordibenzo[b,f][1,4]thiazepin and the systematic name about this chemical is 11-chlorodibenzo[b,f][1,4]thiazepine. The molecular formula about this chemical is C₁₃H₈ClNS and the molecular weight is 245.73. It belongs to the following product categories, such as Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals and so on. This chemical can be used as a metabolite of quetiapine.

Physical properties about Dibenzo[b,f][1,4]thiazepine,11-chloro- are: (1)ACD/LogP: 4.05; (2)ACD/LogD (pH 5.5): 4; (3)ACD/LogD (pH 7.4): 4; (4)ACD/BCF (pH 5.5): 778; (5)ACD/BCF (pH 7.4): 778; (6)ACD/KOC (pH 5.5): 4083; (7)ACD/KOC (pH 7.4): 4083; (8)#H bond acceptors: 1; (9)Polar Surface Area: 37.66Å²; (10)Index of Refraction: 1.685; (11)Molar Refractivity: 70.274 cm³; (12)Molar Volume: 184.867 cm³; (13)Polarizability: 27.859x10^-24cm³; (14)Surface Tension: 49.354 dyne/cm; (15)Enthalpy of Vaporization: 60.85 kJ/mol; (16)Boiling Point: 384.595 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl/C2=N/c3c(Sc1ccccc12)cccc3
(2)InChI: InChI=1/C13H8ClNS/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13/h1-8H
(3)InChIKey: ZFOZNNFYECYUQB-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C13H8ClNS/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13/h1-8H
(5)Std. InChIKey: ZFOZNNFYECYUQB-UHFFFAOYSA-N

Product Name

11-Chloro-dibenzo[b,f][1,4]thiazepine

Synthetic route

11-Chloro-dibenzo[b,f][1,4]thiazepine Specification

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