3D Mol Similar

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

Request For Quotation

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.: 111974-72-2

1.4 CID: 163284960

1.5 EINECS(EC#): 1308068-626-2

1.6 Molecular Formula: C46H54N6O8S2 (isomer)

1.7 Inchi: ZTHJULTYCAQOIJ-WXXKFALUSA-N

1.8 InChkey: ZTHJULTYCAQOIJ-WXXKFALUSA-N

1.9 Canonical Smiles: OC(=O)\C=C\C(O)=O.OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12.OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12

1.10 Isomers Smiles: OC(=O)\C=C\C(O)=O.OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12.OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12

2. Properties

2.1 Density: 1.4±0.1 g/cm3 (Predicted)

2.1 Melting point: 174-176°C

2.1 Boiling point: 168.1±30.0 C at 760 mmHg (Predicted)

2.1 Refractive index: 1.580 (Predicted)

2.1 Flash Point: 9℃

2.1 logP: 1.22 (Predicted)

2.1 Appearance: Not Available

2.2 StorageTemp: 2-8°C

3. Safety and Handling

3.1 Hazard Codes: Xn,N,T,F

3.1 Risk Statements: 22-50/53-52/53-39/23/24/25-23/24/25-11

3.1 Safety Statements: 60-61-45-36/37-16

3.1 RIDADR: UN1230 - class 3 - PG 2 - Methanol, solution

3.1 WGK Germany: 3

3.1 RTECS: KK3605000

4. MSDS

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

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H400 Very toxic to aquatic life
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P391 Collect spillage.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

5. Other Information

5.0 Merck: 14,8039

5.1 Target: Value

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 regions.in 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
CACTVS Substructure Key Fingerprint: AAADcfB/vABgAAAAAAAAAAAAAAAAAAAAAAA8eMGCBAgAAAABVAAAHgQADAAADAjh2AYzwYMABgjgEiZiZACCAAEgChAJiBwoZJgLcKKgmZGXIAhggAC7yAcQgAAOAAAAAAAEAQAAAAAAAAgCAAAAAAAAAA==

7. Recommended Suppliers

Global309SuppliersView all >>

Hebei Crovell Biotech Co. Ltd Diamond member

3YRS

Products:Cosmetic Raw Materials,solvents,etc.
Tel:86-311-66562153
Email:spring@crovellbio.com

Quetiapine Fumarate 111974-72-2

Purity:99%Packing: 200kg/bag FOB
Price: 20 USD/kilogram
Time: 2023/05/30

Inquire

Hebei Zebo Biotechnology Co., LTD Diamond member

2YRS

Products:Organic intermediates, Organic solvents,Cosmetic raw materials ...
Tel:00-86-19930766203
Email:Julia@hbzebo.com

Low Price Quetiapine Fumarate CAS Number 111974-72-2

Purity:99%Packing: 200kg/bag FOB
Price: 10 USD/kg
Time: 2023/05/30

Inquire

Henan Ruijiu Biotechnology Co., Ltd. Diamond member

1YR

Products:BMK,PMK,BDO,HGH, Pharmaceutical Intermediates, polypeptide, Steroid,animal feed additive,
Tel:86-371-15175993110
Email:info1@hnruijiu.cn

Supply Raw Materials Quetiapine Fumarate Powder CAS 111974-72-2

Purity:99%Packing: 200kg/bag FOB
Price: 12 USD/kg
Time: 2023/05/30

Inquire

Hebei Fanggan New Material Technology Co., LTD Diamond member

1YR

Products:chemicals
Tel:0311-18503114-031178503114
Email:andy@rilonchem.com

CAS 111974-72-2,3-BROMO 2-HEXANONE,99.99%

Purity:99%Packing: 200kg/bag FOB
Price: 45 USD/l
Time: 2023/05/30

Inquire

Jiangsu JIYI chemical Co.,Ltd Diamond member

1YR

Products:Production, sales, custom 119276-01-67, 14680-51-4, 2785346-75-8, 2647-50-9, 71368-80-4, 2894-61-3, mtta and others
Tel:86-519-18661234980
Email:3380722087@qq.com

Low MOQ Best Price Good Quality High Purity Manufacturer Direct Supply CAS No.111974-72-2 Quetiapine fumarate