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 Peso molecular: 441.54 Número EC: 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

Descripción general

An inhibitor of D2DR and SR-2A.

Specifications

Sinónimos

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

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

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

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

ANTAGONIST

Mecanismo de acción

Serotonin 2c (5-HT2c) receptor antagonist

Nota

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.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: 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+
• Isómeros 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 Alemania: 1
• RTECS: KK3605000
• PubChem CID: 5281025
• Peso molecular: 441.54
• Reaxy-Rn: 8378094

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Objetivos asociados (no humanos)

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

Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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

Candida albicans (78123 Activities)

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO 36 mg/mL Water Ethanol
• Sensibilidad: heat sensitive
• Punto de fusión (°C): 174 °C
• Peso molecular: 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

Referencias

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]