CAS No.111974-72-2,Quetiapine fumarate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	111974-72-2
Name:	Quetiapine fumarate
Article Data:	16

Formula:	C₄₆H₅₄N₆O₈S₂
Molecular Weight:	883.102
Synonyms:	Ethanol,2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-,(2E)-2-butenedioate (2:1) (salt) (9CI);Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-,(E)-2-butenedioate (2:1) (salt);Dibenzo[b,f][1,4]thiazepine, ethanol deriv.;ICI 204636;Quetiapine hemifumarate;Seroquel;ZD 5077;ZM204636;
EINECS:	1308068-626-2
Melting Point:	174-176 °C
Boiling Point:	556.5 °C at 760 mmHg
Flash Point:	290.4 °C
Appearance:	white crystalline solid
Hazard Symbols:	Xn,N,T,F
Risk Codes:	22-50/53-52/53-39/23/24/25-23/24/25-11
Safety:	60-61-45-36/37-16
PSA:	221.80000
LogP:	4.04660

Synthetic route

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

: 111974-69-7
Quetiapine

: 111974-72-2
quetiapine fumarate

Conditions

Conditions	Yield
In ethyl acetate; toluene at 20℃; for 1.08333h; Product distribution / selectivity; Heating / reflux;	99%
Stage #1: Quetiapine With pyrographite In methanol for 0.5h; Reflux; Stage #2: (2E)-but-2-enedioic acid at 40℃; pH=4 - 5;	98%
In methanol at 10 - 25℃; for 1.58333h; Heating / reflux;	94%

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

: 1176987-11-3
dibenzo[b,f][1,4]thiazepin-11-ylamine hydrochloride

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

: 111974-72-2
quetiapine fumarate

Conditions

Conditions	Yield
Stage #1: 1-[2-(2-hydroxyethoxy)ethyl]piperazine; dibenzo[b,f][1,4]thiazepin-11-ylamine hydrochloride at 172 - 176℃; for 5h; Stage #2: In water at 20 - 65℃; Stage #3: (2E)-but-2-enedioic acid In isopropyl alcohol at 4 - 20℃; Product distribution / selectivity;	83%
Stage #1: 1-[2-(2-hydroxyethoxy)ethyl]piperazine; dibenzo[b,f][1,4]thiazepin-11-ylamine hydrochloride at 173 - 175℃; for 5h; Stage #2: With potassium carbonate In water at 20 - 75℃; Stage #3: (2E)-but-2-enedioic acid In isopropyl alcohol at 4 - 20℃; Product distribution / selectivity;	79%

...Expand

: 546-68-9
titanium(IV) isopropylate

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

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

A: 67-63-0
isopropyl alcohol

B: 111974-72-2
quetiapine fumarate

Conditions

Conditions	Yield
With pentan-1-ol at 160℃; for 32h; Product distribution / selectivity; Heating / reflux;	A n/a B 75%

...Expand

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

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

: 111974-72-2
quetiapine fumarate

Conditions

Conditions	Yield
Stage #1: 11-piperazin-1-yldibenzo[b,f][1,4]thiazepine hydrochloride; 2-(2-Chloroethoxy)ethanol With sodium carbonate; sodium iodide; tetrabutylammomium bromide In toluene at 105℃; for 24h; Heating / reflux; Stage #2: With (2E)-but-2-enedioic acid In toluene Heating / reflux;	72%
Stage #1: 11-piperazin-1-yldibenzo[b,f][1,4]thiazepine hydrochloride; 2-(2-Chloroethoxy)ethanol With sodium carbonate; sodium iodide; tetrabutylammomium bromide In toluene at 107℃; for 40h; Heating / reflux; Stage #2: With (2E)-but-2-enedioic acid In toluene at 100℃;	72%
Stage #1: 11-piperazin-1-yldibenzo[b,f][1,4]thiazepine hydrochloride; 2-(2-Chloroethoxy)ethanol With sodium carbonate; sodium iodide; tetrabutylammomium bromide In butan-1-ol at 115 - 120℃; for 24h; Heating / reflux; Stage #2: With (2E)-but-2-enedioic acid In butan-1-ol Heating / reflux;	70.8%

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

: 111974-72-2
quetiapine fumarate

Conditions

Conditions	Yield
Stage #1: 11-(4-[2-(2-hydroxyethoxy)ethyl]-1-piperazinyl)dibenzo[b,f]-1,4-thiazepine hydrochloride With sodium hydroxide In methanol; water; toluene at 40 - 50℃; for 0.166667h; pH=13 - 14; Stage #2: (2E)-but-2-enedioic acid In ethanol for 0.166667h; Heating / reflux;

: 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

: 111974-72-2
quetiapine fumarate

Conditions

Conditions	Yield
Stage #1: 1-[2-(2-hydroxyethoxy)ethyl]piperazine; 11-chloro-dibenzo[b,f][1,4]thiazepine In toluene at 25 - 112℃; Large scale reaction; Stage #2: (2E)-but-2-enedioic acid In ethanol at 55 - 60℃; for 0.5h; Large scale reaction;	15.4 kg

...Expand

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

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

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

: 111974-72-2
quetiapine fumarate

Conditions

Conditions	Yield
Stage #1: 11-piperazin-1-yldibenzo[b,f][1,4]thiazepine hydrochloride; 2-(2-Chloroethoxy)ethanol With 1-methyl-pyrrolidin-2-one; sodium carbonate; sodium iodide In propan-1-ol Stage #2: (2E)-but-2-enedioic acid In ethanol

...Expand

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

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

: 111974-72-2
quetiapine fumarate

Conditions

Conditions	Yield
Stage #1: With sodium hydrogencarbonate In water; dimethyl sulfoxide at 20℃; for 0.166667h; Stage #2: 2-(2-Chloroethoxy)ethanol; sodium iodide In water; dimethyl sulfoxide; toluene at 95 - 100℃; Stage #3: (2E)-but-2-enedioic acid In ethanol at 45 - 80℃;

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

: 111974-72-2
quetiapine fumarate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: trichlorophosphate; N,N-dimethyl-aniline / 6 h / 20 - 100 °C / Industry scale; Inert atmosphere 2.1: toluene; dimethyl sulfoxide / 3 h / 25 - 30 °C / Industry scale; Inert atmosphere 3.1: sodium hydrogencarbonate / water; dimethyl sulfoxide / 0.17 h / 20 °C / Industry scale 3.2: 95 - 100 °C / Industry scale 3.3: 4 h / 5 - 80 °C / Industry scale View Scheme
Multi-step reaction with 3 steps 1.1: pyrophosphoryl chloride; N,N-dimethyl-aniline / toluene / 4.5 h / 110 - 112 °C / Green chemistry 2.1: toluene / 105 - 107 °C 3.1: pyrographite / methanol / 0.5 h / Reflux 3.2: 40 °C / pH 4 - 5 View Scheme

Yield

Multi-step reaction with 3 steps
1.1: trichlorophosphate; N,N-dimethyl-aniline / 6 h / 20 - 100 °C / Industry scale; Inert atmosphere
2.1: toluene; dimethyl sulfoxide / 3 h / 25 - 30 °C / Industry scale; Inert atmosphere
3.1: sodium hydrogencarbonate / water; dimethyl sulfoxide / 0.17 h / 20 °C / Industry scale
3.2: 95 - 100 °C / Industry scale
3.3: 4 h / 5 - 80 °C / Industry scale
View Scheme

Multi-step reaction with 3 steps
1.1: pyrophosphoryl chloride; N,N-dimethyl-aniline / toluene / 4.5 h / 110 - 112 °C / Green chemistry
2.1: toluene / 105 - 107 °C
3.1: pyrographite / methanol / 0.5 h / Reflux
3.2: 40 °C / pH 4 - 5
View Scheme

: N-Dealkyl Quetiapine dihydrochloride

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

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

: 111974-72-2
quetiapine fumarate

Conditions

Conditions	Yield
Stage #1: N-Dealkyl Quetiapine dihydrochloride With sodium hydrogencarbonate In water; dimethyl sulfoxide at 20℃; for 0.166667h; Industry scale; Stage #2: 2-(2-Chloroethoxy)ethanol With sodium iodide In water; dimethyl sulfoxide; toluene at 95 - 100℃; Industry scale; Stage #3: (2E)-but-2-enedioic acid In ethanol at 5 - 80℃; for 4h; Product distribution / selectivity; Industry scale;

...Expand

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Chemistry

Product Name: Quetiapine Fumarate (CAS NO.111974-72-2)

Molecular Formula: C₄₆H₅₄N₆O₈S₂
Molecular Weight: 883.086360 g/mol
Appearance: White Crystalline Solid
Melting Point: 174-176°C
Boiling Point: 556.5°Cat760mmHg
Flash Point: 290.4°C
Enthalpy of Vaporization: 88.18 kJ/mol
Vapour Pressure: 3.22E-13 mmHg at 25°C
XLogP3-AA:
H-Bond Donor: 4
H-Bond Acceptor: 14
Structure Descriptors of Quetiapine Fumarate (CAS NO.111974-72-2):
IUPAC Name: 2-[2-(4-benzo[b][1,5]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;(E)-but-2-enedioic acid
Canonical SMILES: C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C(=CC(=O)O)C(=O)O
Isomeric SMILES: C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C(=C/C(=O)O)\C(=O)O
InChI: InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKey: ZTHJULTYCAQOIJ-WXXKFALUSA-N
Categories: Active Pharmaceutical Ingredients; Antipsychotic; Intermediates & Fine Chemicals; Pharmaceuticals; Quetiapine

Uses

Quetiapine Fumarate (CAS NO.111974-72-2) is used as an antipsychotic.

Specification

Quetiapine Fumarate , its CAS NO. is 111974-72-2, the synonyms are 2-(2-(4-Dibenzo(b,f)(1,4)thiazepin-11-yl-1-
piperazinyl)ethoxy)ethanol fumarate (2:1) (salt) ; 2-(2-(4-Dibenzo(b,f)(1,4)thiazepine-11-yl-1-piperazinyl)ethoxy)ethanol ; Ethanol, 2-(2-(4-dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)-, (E)-2-butenedioate (2:1) (salt) .