CAS No.111974-69-7,2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-ethanol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	111974-69-7
Name:	2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-ethanol
Article Data:	43

Formula:	C₂₁H₂₅N₃O₂S
Molecular Weight:	383.514
Synonyms:	2-(2-(4-Dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)ethanol;Co-Quetiapine;Seroquel;Ethanol,2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-;
Density:	1.27 g/cm³
Melting Point:	172 - 174oC
Boiling Point:	556.5 °C at 760 mmHg
Flash Point:	290.4 °C
Appearance:	white crystalline powder
PSA:	73.60000
LogP:	2.16740

Synthetic route

: 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%

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

: 628-89-7
2-(2-Chloroethoxy)ethanol

: 111974-69-7
Quetiapine

Conditions

Conditions	Yield
With sodium carbonate; sodium iodide; tetrabutylammomium bromide In toluene at 115 - 120℃; for 17h; Heating / reflux;	98.2%
With sodium carbonate; sodium iodide; tetrabutylammomium bromide In butan-1-ol at 115 - 120℃; for 17h; Heating / reflux;	96.9%
With sodium carbonate; sodium iodide In butan-1-ol at 115 - 120℃; for 17h; Heating / reflux;	94.1%

: 11-{4-[2-(2-tritiloxiethoxy)ethyl]piperazine-1-yl}dibenzo[b,f][1,4]thiazepine

: 111974-69-7
Quetiapine

Conditions

Conditions	Yield
Stage #1: 11-{4-[2-(2-tritiloxiethoxy)ethyl]piperazine-1-yl}dibenzo[b,f][1,4]thiazepine With toluene-4-sulfonic acid In methanol; toluene for 4h; Heating / reflux; Stage #2: With hydrogenchloride In water; toluene Stage #3: With sodium hydroxide In water; toluene pH=9.5; Product distribution / selectivity;	95%

: 849790-30-3
2-nitro-2'-[4-[2-(2-hydroxyethoxy)ethyl]-piperazinylcarbonyl]diphenylsulfide

: 111974-69-7
Quetiapine

Conditions

Conditions	Yield
With formic acid; iron at 85 - 90℃;	94.5%

: 844639-07-2
11-[4-[2-(2-(2-acetyloxy)ethoxy)ethyl]-1-piperazinyl]dibenzo [b,f][1,4]thiazepine

: 111974-69-7
Quetiapine

Conditions

Conditions	Yield
Stage #1: 11-[4-[2-(2-(2-acetyloxy)ethoxy)ethyl]-1-piperazinyl]dibenzo [b,f][1,4]thiazepine With potassium hydroxide In methanol at 20 - 25℃; for 3h; Stage #2: With hydrogenchloride In water Stage #3: With sodium hydroxide In water pH=10; Product distribution / selectivity;	94%
With sodium hydroxide In ethanol; water at 20℃; for 0.5h;
With sodium hydroxide; water In methanol at 160℃;

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

: 111974-69-7
Quetiapine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: POCl3; N,N-dimethylaniline / 4 h / Heating 2: xylene / Heating View Scheme
Multi-step reaction with 2 steps 1: pyrophosphoryl chloride; N,N-dimethyl-aniline / toluene / 4.5 h / 110 - 112 °C / Green chemistry 2: toluene / 105 - 107 °C View Scheme

: 844639-08-3
11-{4-[2-(2-benzyloxy-ethoxy)ethyl]-piperazin-1-yl}-dibenzo[b,f][1,4]thiazepine

: 111974-69-7
Quetiapine

Conditions

Conditions	Yield
Stage #1: 11-{4-[2-(2-benzyloxy-ethoxy)ethyl]-piperazin-1-yl}-dibenzo[b,f][1,4]thiazepine With boron trichloride In toluene; xylene at -5 - 20℃; for 2h; Stage #2: With triethylamine In methanol; toluene; xylene for 0.166667h; Stage #3: With sodium hydroxide In methanol; water; toluene; xylene Product distribution / selectivity;

: benzoic acid 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-piperazin-1-yl)-ethoxy]-ethyl ester

: 111974-69-7
Quetiapine

Conditions

Conditions	Yield
Stage #1: benzoic acid 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-piperazin-1-yl)-ethoxy]-ethyl ester With sodium hydroxide In ethanol; water at 80℃; for 2h; Stage #2: With hydrogenchloride In water; ethyl acetate Stage #3: With sodium hydroxide In water pH=12;

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

: 17976-70-4
2-(2-hydroxyethoxy)acetaldehyde

: 111974-69-7
Quetiapine

Conditions

Conditions	Yield
With sodium tetrahydroborate; sodium acetate In water; acetic acid at 0 - 10℃; for 1.66667h;
With magnesium borohydride; sodium acetate In water; acetic acid at 0 - 10℃; for 1.66667h;

Raw Materials

628-89-7

546-68-9

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History

In 1997,Quetiapine was indicated to treat schizophrenia by the U.S. Food and Drug Administration.
In 2004,Quetiapine received indication for the treatment of mania-associated bipolar disorder.
In 2005, for the treatment of schizophrenia,the New England Journal of Medicine showed that Quetiapine and other antipsychotics were no more effective than perphenazine (Trilafon), However, the subsequent CATIE trial, funded by AstraZeneca and other major pharmaceutical manufacturers, contradicted the 2005 study in certain instances.
On January 2007,Quetiapine's efficacy has been proved in treating generalized anxiety disorder and major depressive disorder.
September 2011,it will allow other companies to manufacture and market quetiapine,because the AstraZeneca's patent for Seroquel will be expire in the United States.

Specification

The Quetiapine, with the CAS registry number 111974-69-7, is also known as Ethanol,2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-. It belongs to the product category of Quetiapine. This chemical's molecular formula is C₂₁H₂₅N₃O₂S and molecular weight is 383.51. What's more, its systematic name is 2-{2-[4-(dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl]ethoxy}ethanol. Its classification codes are: (1)Antipsychotic Agents; (2)Central Nervous System Agents; (3)Central Nervous System Depressants; (4)Psychotropic Drugs; (5)Tranquilizing Agents. It is an atypical antipsychotic approved for the treatment of schizophrenia, and bipolar disorder. It is sometimes used off-label, often as an augmentation agent, to treat conditions such as obsessive-compulsive disorder, post-traumatic stress disorder, autism, alcoholism, Borderline Personality Disorder, depression, Tourette syndrome, and has been used by physicians as a sedative for those with sleep disorders or anxiety disorders.

Physical properties of Quetiapine are: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.89; (4)ACD/LogD (pH 7.4): 1.55; (5)ACD/BCF (pH 5.5): 1.92; (6)ACD/BCF (pH 7.4): 8.77; (7)ACD/KOC (pH 5.5): 35.73; (8)ACD/KOC (pH 7.4): 162.8; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 62.6 Å²; (13)Index of Refraction: 1.652; (14)Molar Refractivity: 110.15 cm³; (15)Molar Volume: 301 cm³; (16)Polarizability: 43.66×10^-24cm³; (17)Surface Tension: 51.9 dyne/cm; (18)Density: 1.27 g/cm³; (19)Flash Point: 290.4 °C; (20)Enthalpy of Vaporization: 88.18 kJ/mol; (21)Boiling Point: 556.5 °C at 760 mmHg; (22)Vapour Pressure: 3.22E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N\1=C(\c3c(Sc2c/1cccc2)cccc3)N4CCN(CCOCCO)CC4
(2)Std. InChI: InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
(3)Std. InChIKey: URKOMYMAXPYINW-UHFFFAOYSA-N