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Home> Encyclopedia >Central Nervous System Agents>Pharmaceutical Intermediates>Pharmaceutical
Quetiapine fumarate structure
Quetiapine fumarate structure

Quetiapine fumarate

Iupac Name:2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;1-hydroperoxyperoxybut-2-yne
CAS No.: 111974-72-2
Molecular Weight:883.09
Modify Date.: 2023-04-30 11:29
1. Names and Identifiers
1.1 Name
Quetiapine fumarate
1.2 Synonyms

2-[2-(4-Benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol 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]thiazepin-11-yl-1-piperazinyl)ethoxy]-ethanol,(2E)-2-butenedioate (2:1) 2-{2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy}ethanol 2-butenedioate (1:2) but-2-enedioic acid Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-, 2-butenedioate (1:2) (salt) Quetiapine (hemifumarate) (CRM) Quetiapine Fumarate Tablets Quetiapine fuMarate USP Quetiapine heMifuMarate salt QUETIAPINE HEMIFUMERATE

1.3 CAS No.
1.4 CID
1.6 Molecular Formula
C46H54N6O8S2 (isomer)
1.7 Inchi
1.8 InChkey
1.9 Canonical Smiles
1.10 Isomers Smiles
2. Properties
2.1 Density
1.4±0.1 g/cm3 (Predicted)
2.1 Melting point
2.1 Boiling point
168.1±30.0 C at 760 mmHg (Predicted)
2.1 Refractive index
1.580 (Predicted)
2.1 Flash Point
2.1 logP
1.22 (Predicted)
2.1 Appearance
Not Available
2.2 StorageTemp
3. Safety and Handling
3.1 Hazard Codes
3.1 Risk Statements
3.1 Safety Statements
UN1230 - class 3 - PG 2 - Methanol, solution
3.1 WGK Germany

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Signal word


Hazard statement(s)

H302 Harmful if swallowed

H400 Very toxic to aquatic life

Precautionary statement(s)

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P273 Avoid release to the environment.


P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P391 Collect spillage.




P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification


5. Other Information
5.0 Merck
5.1 Target
5.2 Antipsychotics
Quetiapine fumarate is an antipsychotic, successfully developed by the AstraZeneca United States, it interacts with a variety of neurotransmitter receptors, in the brain, it displays high degree affinity for serotonin (5-HT2) receptor, and it is greater than dopamine D1 and D2 dopamine receptor affinity in the brain. Quetiapine also has high affinity for histamine H1 receptor and adrenergic α1 receptors, and low affinity for α2 receptors, but it basically displays no affinity for cholinergic muscarinic receptors or benzodiazepine receptors . It shows positive results in antipsychotic activity assays such as conditioned avoidance reflex . In clinical, it is mainly used in treatment for adults with severe depression, acute manic episodes of bipolar disorder and schizophrenia of different types . It is not only effective for the positive symptoms of schizophrenia, but also having a certain effect for negative symptoms . It can also alleviate affective symptoms associated with schizophrenia, such as depression, anxiety symptoms and cognitive deficits.
5.3 Chemical properties
White crystalline powder.
5.4 Uses
A non-classical antipsychotics.
5.5 Description
Quetiapine hemifumarate (111974-72-2) is an atypical antipsychotic agent. Antagonist at serotonin (5-HT2) and dopamine (D2) receptors, IC50s=148 and 329 nM respectively.2 Reverses depressive-like behavior and reduces DNA methyltransferase activity induced by maternal deprivation in a rat model.3 Efficacious as a monotherapy in the treatment of posttraumatic stress disorder.4
5.6 Chemical Properties
White Crystalline Solid
5.7 Uses
Used as an antipsychotic. Benzothiazepine with mixed serotonin and dopamine receptor antagonistic properties
5.8 Uses
antihypertensive adrenergic receptor blocking agent with selective alpha1- and nonselective beta-adrenergic receptor blocking actions in a single substance.
5.9 Uses
Quetiapine hemifumarate salt has been used as an antagonist for β-arrestin 2 mutant T205M recruitment.
5.10 Brand name
Seroquel (AstraZeneca).
5.11 General Description
Pharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards
5.12 Hazard
Human systemic effects.
5.13 Biochem/physiol Actions
Quetiapine hemifumarate is an atypical antipsychotic, a combined serotonin (5HT2) and dopamine (D2) receptor antagonist.
5.14 in vitro
quetiapine has shown affinity for various neurotransmitter receptorsincluding dopamine, serotonin, histamine, and adrenergicreceptors, quetiapine exihibited binding characteristics at the dopamine-2receptorsimilar to those of clozapine [1].
5.15 in vivo
in animal models, quetiapine exihibited a preclinical profile suggestive of antipsychotic activity with a reduced tendency to cause extrapyramidal symptoms (eps) and sustained prolactin elevation. quetiapine altered neurotensin neurotransmission and c-fos expression in limbic but not motor brain humans, quetiapine exhibited linear pharmacokinetics with a mean terminal half-life of 7 hours.the optimal dosing range for quetiapine was 150 to 750 mg/day, and recent results suggested that once-daily dosing might be suitable for some patients [1].quetiapine prevented schizophrenia and depression in hippocampal cell proliferation and bdnf expression caused by chronic restraint stress (crs) in rats in a dose-dependent manner. quetiapine (5 mg/kg) in combination with venlafaxine (2.5 mg/kg) increaseed hippocampal cell proliferation and prevented bdnf decrease in stressed rats, while each of the drugs exerted mild or no effects [2].in rats subjected to chronic-restraint stress, chronic administration of quetiapine attenuated the decrease in levels of brain-derived neurotrophic factor (bdnf) in the hippocampi. the stress-induced suppression of hippocampal neurogenesis was reversed after post-stress administration of quetiapine (10 mg/kg) for 7 or 21 days, evidenced in the numbers of pcreb-positive and brdu-labeled cells that were comparable to those in non-stressed rats but higher than those in the vehicle-treated rats [3].
5.16 References
1) Ellenbroek et al. (1996); Activity of “seroquel” (ICI 204,636) in animal models for atypical properties of antipsychotics: a comparison with clozapine; Neuropsychopharmacology 15 406 2) Saller and Salama (1993), Seroquel: biochemical profile of a potential atypical antipsychotic; Psychopharmacolgy (Berl) 112 285 3) Ignacio et al. (2017), Quetiapine treatment reverses depressive-like behavior and reduces DNA methyltransferase activity induced by maternal deprivation; Behav. Brain Res. 320 225 4) Villarreal et al. (2016), Efficacy of Quetiapine Monotherapy in Posttraumatic Stress Disorder: A Randomized, Placebo-Controlled Trial; Am. J. Psychiatry 173 1205
6. Computational chemical data
  • Molecular Weight: 883.09g/mol
  • Molecular Formula: C46H54N6O8S2
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 884.36010511
  • Monoisotopic Mass: 884.36010511
  • Complexity: 593
  • Rotatable Bond Count: 15
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 14
  • Topological Polar Surface Area: 195
  • Heavy Atom Count: 62
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 3
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