Biriperone , CAS No.42021-34-1

CAS: 42021-34-1 Cat. No.: B351165 Summenformel: C₂₄H₂₆FN₃O Molekulargewicht: 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

Synonyme

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

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Namen und Kennungen

• Kanonisches Lächeln: 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
• Isomere SMILES: C1CN2CC3=C(CC2CN1CCCC(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N3
• Molekulargewicht: 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
    • Klasse Indoles and derivatives
      • Subclass Pyridoindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): >168° C (dec.)
• Molekulargewicht: 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

Häufig gestellte Fragen

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.