3D Mol Similar

Quetiapine

: Iupac Name：2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol; CAS No.: 111974-69-7; Molecular Weight：383.50700; Modify Date.: 2022-11-06 04:48; Introduction: Quetiapine, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-ethanol fumarate (2:1,salt) (Seroquel), is a white to off-white crystalline powderthat is moderately water soluble. Quetiapine is rapidly absorbed,and peak plasma levels occur 1 to 2 hours after administration.Food does not appreciably affect the absorptionof quetiapine. The compound is 83% bound to plasma proteinsand it has a mean elimination half-life of 7 hours.Administration of a single dose of 14C-quetiapine showedthat only 1% of the drug was excreted unchanged, with 73%excreted into the urine and approximately 30% excreted inthe feces.Numerous metabolites of quetiapine are known,and the sulfoxide metabolite represents the major metabolitepresent in plasma. This metabolite is pharmacologicallyinactive. The remaining metabolites represent only5% of the total radioactivity found in plasma. The 7-hydroxyand the 7-hydroxy-N-desalkyl are active metabolites, but because of their low concentrations in plasma are not thoughtto contribute to the overall effects of quetiapine. Common side effects associated with quetiapine therapyare orthostatic hypotension and somnolence. These effects are presumably caused by -adrenergic and histamine H1 receptorblockade, respectively. As with other atypical antipsychotics,patients treated with quetiapine should be monitoredfor hyperglycemic symptoms. Also, children and adolescentswith major depressive disorder may experience an increase intheir depression or suicidal tendencies.typical antipsychotics such as chlorpromazine.This findingmay explain the lack of EPS associated with quetiapine. View more+

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1. Names and Identifiers

: 1.1 Name; Quetiapine; 1.2 Synonyms; [14C]-Quetiapine 11-(4-[2-(2-hydroxyethoxy)ethyl]-1-piperazinyl)-dibenzo[b,f][1,4]thiazepine 11-[4-[2-(2-hydroxyethoxy)ethyl]-1-piperazinyl]dibenzo[b,f][1,4]thiazepine 11-[4-[2-(2-Hydroxyethoxy)ethyl]piperazino]dibenzo[b,f][1,4]thiazepine 2-(2-(4-Dibenzo(b,f)(1,4)thiazepine-11-yl-1-piperazinyl)ethoxy)ethanol 2-(2-(4-dibenzo[b,f][1,4]thiazepine-11-yl-1-piperazinyl)ethoxy)ethanol 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol 2-[2-(4-benzo[b][1,5]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol 2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-ethanol 2-[2-[4-(6a,10a-dihydrobenzo[b][1,4]benzothiazepin-6-yl)-1-piperazinyl]ethoxy]ethanol 2-[2-[4-[Dibenzo[b,f][1,4]thiazepin-11-yl]piperazin-1-yl]ethoxy]ethanol 2-{[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethyl]oxy}ethanol 2-{2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy}ethanol 2-{2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl]ethoxy}ethanol 2-{2-4-(dibenzob,f1,4thiazepin-11-yl)piperazin-1-ylethoxy}ethanol Co-Quetiapine Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]- ethanol, 2-2-(4-dibenzob,f1,4thiazepin-11-yl-1-piperazinyl)ethoxy- MFCD08064204 QUETIAPIN quetiapina Quetiapine [INN:BAN] Quetiapine 111974-69-7 quetiapinum Seroquel UNII-BGL0JSY5SI; View all

1.3 CAS No.: 111974-69-7

1.4 CID: 5002

1.5 EINECS(EC#): 601-143-7

1.6 Molecular Formula: C21H25N3O2S (isomer)

1.7 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

1.8 InChIkey: URKOMYMAXPYINW-UHFFFAOYSA-N

1.9 Canonical Smiles: C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42

1.10 Isomers Smiles: C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42

2. Properties

2.1 Density: 1.27 g/cm3

2.1 Melting point: 172 - 174ºC

2.1 Boiling point: 556.5ºC at 760 mmHg

2.1 Refractive index: 1.653

2.1 Flash Point: 290.4ºC

2.1 Precise Quality: 383.16700

2.1 PSA: 221.80000

2.1 logP: 2.16740

2.1 Appearance: white to off-white crystalline powder

2.2 Color/Form: Powder

2.3 pKa: 14.41±0.10(Predicted)

2.4 Water Solubility: Soluble Appearance:white to off-white crystalline powder
Transport Information:HAZARD
Hazard Symbols:UN NO.

3. Use and Manufacturing

3.1 General Description: Quetiapine, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-ethanol fumarate (2:1,salt) (Seroquel), is a white to off-white crystalline powderthat is moderately water soluble. Quetiapine is rapidly absorbed,and peak plasma levels occur 1 to 2 hours after administration.Food does not appreciably affect the absorptionof quetiapine. The compound is 83% bound to plasma proteinsand it has a mean elimination half-life of 7 hours.Administration of a single dose of 14C-quetiapine showedthat only 1% of the drug was excreted unchanged, with 73%excreted into the urine and approximately 30% excreted inthe feces.Numerous metabolites of quetiapine are known,and the sulfoxide metabolite represents the major metabolitepresent in plasma. This metabolite is pharmacologicallyinactive. The remaining metabolites represent only5% of the total radioactivity found in plasma. The 7-hydroxyand the 7-hydroxy-N-desalkyl are active metabolites, but because of their low concentrations in plasma are not thoughtto contribute to the overall effects of quetiapine. Common side effects associated with quetiapine therapyare orthostatic hypotension and somnolence. These effects are presumably caused by -adrenergic and histamine H1 receptorblockade, respectively. As with other atypical antipsychotics,patients treated with quetiapine should be monitoredfor hyperglycemic symptoms. Also, children and adolescentswith major depressive disorder may experience an increase intheir depression or suicidal tendencies.typical antipsychotics such as chlorpromazine.This findingmay explain the lack of EPS associated with quetiapine.; View all

3.2 Usage: antiviral

4. Safety and Handling

4.1 Hazard Codes: T; F

4.1 Exposure Standards and Regulations: The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl quetiapine fumarate, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act. /Quetiapine fumarate/

4.2 Octanol/Water Partition Coefficient: log Kow = 2.29

4.3 Hazard Class: 3

4.3 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

4.4 RIDADR: HAZARD

4.4 Formulations/Preparations: /Oral formulations/: Tablets, film-coated, 25 mg, 100 mg, 200 mg, 300 mg (of quetiapine) Seroquel with povidone, (AstraZeneca)
Trade name: Seroquel

4.5 WGK Germany: 3

4.5 RTECS: PC1075000

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Serious eye damage, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H318 Causes serious eye damage H335 May cause respiratory irritation H412 Harmful to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026 P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

Predict 1H proton NMR

7. Other Information

7.0 Uses: antiviral

7.1 Uses: Labelled Quetiapine (Q510000). Used as an antipsychotic.

7.2 Brand name: Seroquel (AstraZeneca).

7.3 Biological Functions: Quetiapine is a dibenzothiazepine with a brain receptor–binding profile similar to that of clozapine. Quetiapine binds most effectively to histaminergic H1, adrenergic a1 and a2, and serotonergic 5-HT2A receptors in the brain and has even lower affinity than clozapine for dopaminergic D2 receptors. Unlike clozapine, however, quetiapine also has very low affinity for muscarinic receptors.

7.4 General Description: Quetiapine, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-ethanol fumarate (2:1,salt) (Seroquel), is a white to off-white crystalline powderthat is moderately water soluble. Quetiapine is rapidly absorbed,and peak plasma levels occur 1 to 2 hours after administration.Food does not appreciably affect the absorptionof quetiapine. The compound is 83% bound to plasma proteinsand it has a mean elimination half-life of 7 hours.Administration of a single dose of 14C-quetiapine showedthat only 1% of the drug was excreted unchanged, with 73%excreted into the urine and approximately 30% excreted inthe feces.Numerous metabolites of quetiapine are known,and the sulfoxide metabolite represents the major metabolitepresent in plasma. This metabolite is pharmacologicallyinactive. The remaining metabolites represent only5% of the total radioactivity found in plasma. The 7-hydroxyand the 7-hydroxy-N-desalkyl are active metabolites, but because of their low concentrations in plasma are not thoughtto contribute to the overall effects of quetiapine.
Common side effects associated with quetiapine therapyare orthostatic hypotension and somnolence. These effects are presumably caused by -adrenergic and histamine H₁ receptorblockade, respectively. As with other atypical antipsychotics,patients treated with quetiapine should be monitoredfor hyperglycemic symptoms. Also, children and adolescentswith major depressive disorder may experience an increase intheir depression or suicidal tendencies.typical antipsychotics such as chlorpromazine.This findingmay explain the lack of EPS associated with quetiapine.; View all

7.5 Side effects: Quetiapine is 100% bioavailable, but first-pass metabolism yields at least 20 metabolites via CYP3A4, with a half-life of approximately 6 hours. Quetiapine is about as effective as haloperidol in treating the positive symptoms of schizophrenia, but it also manages negative symptoms and induces a lower incidence of extrapyramidal side effects.

8. Computational chemical data

Molecular Weight: 383.50700g/mol
Molecular Formula: C₂₁H₂₅N₃O₂S
Compound Is Canonicalized: True
XLogP3-AA: 2.1
Exact Mass: 383.16674822
Monoisotopic Mass: 383.16674822
Complexity: 496
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 73.6
Heavy Atom Count: 27
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: 1
CACTVS Substructure Key Fingerprint: AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABAAAAAABQAAAHgQACAAADAjh2AYxwYMABgigAiZiZACCAAEgChAJiBwoZJgLcKKgmZGXIAhggAC7yAcQgAAOAAAAAAAEAQAAAAAAAAgCAAAAAAAAAA==

9. Question & Answer

What factors should be considered when purchasing Quetiapine? Jul 06 2023
Quetiapine is an antipsychotic medication commonly used to treat conditions such as schizophrenia and bipolar disorder. If you need to purchase Quetiapine, here are some factors to consider. Brand and..
Is Quetiapine a Safe and Effective Treatment for Mental Disorders? Mar 18 2023
Quetiapine is an atypical antipsychotic medication that blocks both DA and 5-HT receptors. It was first approved in the United States in 1997 for the treatment of schizophrenia. Over the following yea..

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