Biriperone , CAS No.42021-34-1

CAS: 42021-34-1 Cat. No.: B351165 Fórmula: C₂₄H₂₆FN₃O Peso molecular: 391.48

Synonyms

Centbutindole | Biriperona | Biriperone [INN] | UNII-5776HBV7UD | 1-(4-fluoro-phenyl)-4-(3,4,6,7,12,12a-hexahydro-1H-pyrazino[1'',2'':1,6]pyrido[3,4-b]indol-2-yl)-butan-1-one | 2-[4-(4-Fluorophenyl)-4-oxobutyl]-1,2,3,4,6,7,12,12a-octahydropyrazino[2',1':6

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

Centbutindole | Biriperona | Biriperone [INN] | UNII-5776HBV7UD | 1-(4-fluoro-phenyl)-4-(3,4,6,7,12,12a-hexahydro-1H-pyrazino[1'',2'':1,6]pyrido[3,4-b]indol-2-yl)-butan-1-one | 2-[4-(4-Fluorophenyl)-4-oxobutyl]-1,2,3,4,6,7,12,12a-octahydropyrazino[2',1':6

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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

Nombres e identificadores

• Sonrisas canónicas: C1CN2CC3=C(CC2CN1CCCC(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N3
• IUPAC Name: 1-(4-fluorophenyl)-4-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)butan-1-one
• InChIKey: YCNCIZWAGQTWBI-UHFFFAOYSA-N
• INCHI: 1S/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2
• Isómeros SMILES: C1CN2CC3=C(CC2CN1CCCC(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N3
• Peso molecular: 391.48
• Reaxy-Rn: 630628
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=630628&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Pyridoindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Pyridoindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta carbolines
• Alternative Parents: Alkyl-phenylketones Phenylbutylamines Butyrophenones 3-alkylindoles Aryl alkyl ketones Benzoyl derivatives Aralkylamines N-alkylpiperazines Fluorobenzenes Aryl fluorides Gamma-amino ketones Heteroaromatic compounds Pyrroles Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta-carboline - Alkyl-phenylketone - Butyrophenone - Phenylbutylamine - 3-alkylindole - Indole - Phenylketone - Benzoyl - Aryl ketone - Aryl alkyl ketone - Fluorobenzene - Halobenzene - N-alkylpiperazine - Aralkylamine - Aryl fluoride - Piperazine - Aryl halide - Benzenoid - Monocyclic benzene moiety - 1,4-diazinane - Gamma-aminoketone - Pyrrole - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Ketone - Azacycle - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
• External Descriptors: Not available

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)

DRD3 Tclin D(3) dopamine receptor (1 Activities)

Discover Target: DRD3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

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

DRD1 Tclin Dopamine D1 receptor (9720 Activities)

Discover Target: DRD1

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

HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

Discover Target: HTR2A

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

DRD3 Tclin Dopamine D3 receptor (14368 Activities)

Discover Target: DRD3

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

Objetivos asociados (no humanos)

Mus musculus (284745 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): >168° C (dec.)
• Peso molecular: 391.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 391.206 Da
• Monoisotopic Mass: 391.206 Da
• Topological Polar Surface Area: 39.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 578.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Preguntas frecuentes

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 42021-34-1, the molecular formula is C24H26FN3O, and the molecular weight is 391.48 g/mol. InChIKey YCNCIZWAGQTWBI-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.