Quetiapine Fumarate - ≥98% , Serotonin 2c (5-HT2c) receptor antagonist, CAS No.111974-72-2, Serotonin 2c (5-HT2c) receptor antagonist

CAS: 111974-72-2 Cat. No.: Q129431 Molecular Weight: 441.54 EC Number: 601-144-2 PubChem CID: 5281025

GRADE & PURITY ≥98%

Synonyms

QUETIAPINE FUMARATE [VANDF] | 2-(2-(4-DIBENZO(B,F)(1,4)THIAZEPIN-11-YL-1-PIPERAZINYL)ETHOXY)ETHANOL FUMARATE (2:1) | HB1803 | QuetiapineExtended Release | ZM 204,636 | AC-4236 | bis(2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,1

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

An inhibitor of D2DR and SR-2A.

Specifications

Synonyms

QUETIAPINE FUMARATE [VANDF] | 2-(2-(4-DIBENZO(B, F)(1, 4)THIAZEPIN-11-YL-1-PIPERAZINYL)ETHOXY)ETHANOL FUMARATE (2:1) | HB1803 | QuetiapineExtended Release | ZM 204, 636 | AC-4236 | bis(2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0, 3, 8]pentadeca-1(11), 3(8), 4, 6, 9, 12, 1

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Quetiapine fumarate is an inhibitor of D2DR and SR-2A.D 2 and 5-HT 2 antagonist. IC 50 values (nM) are 329 (D 2 ), 1243 (D 1 ), 148 (5-HT 2 ), 720 (5-HT 1A ), 90 (α 1 ), 270 (α 2 ), muscarinic (>10, 000) and benzodiazepine (>10, 000). Antipsychotic. Central

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Mechanism of action

Serotonin 2c (5-HT2c) receptor antagonist

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• 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
• IUPAC Name: 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;(E)-but-2-enedioic acid
• InChIKey: ZTHJULTYCAQOIJ-WXXKFALUSA-N
• 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+
• 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
• WGK Germany: 1
• RTECS: KK3605000
• PubChem CID: 5281025
• Molecular Weight: 441.54
• Reaxy-Rn: 8378094

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Unsaturated fatty acids Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Fatty acyl - Fatty acid - Unsaturated fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• External Descriptors: fumarate salt

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

Discover Target: ABCC2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCB11 Tchem Bile salt export pump (2311 Activities)

Discover Target: ABCB11

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCC3 Tbio Canalicular multispecific organic anion transporter 2 (718 Activities)

Discover Target: ABCC3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCC4 Tchem Multidrug resistance-associated protein 4 (785 Activities)

Discover Target: ABCC4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO 36 mg/mL Water Ethanol
• Sensitivity: heat sensitive
• Melt Point(°C): 174 °C
• Molecular Weight: 883.100 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 14
• Exact Mass: 882.344 Da
• Monoisotopic Mass: 882.344 Da
• Topological Polar Surface Area: 222.000 Ų
• Heavy Atom Count: 62
• Formal Charge: 0
• Complexity: 615.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 3

XLogP3

References

1. Weiyingxue Yang, Chuixiu Huang, Xiantao Shen.  (2022)  Water-compatible Janus molecularly imprinted particles with mouth-like opening: Rapid removal of pharmaceuticals from hospital effluents.  CHEMOSPHERE,      [PMID:35714963] [10.1016/j.chemosphere.2022.135350]

2. Wenfeng Huang, Yufeng Wei, Xiaocong Liu, Ruonan Li, Qiuxiang Yin, Lihong Jia.  (2025)  Solubility Measurements and Correlation of Quetiapine Fumarate in 12 Individual Solvents and Tetrahydrofuran–Water from 283.15 to 323.15 K.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.5c00103]