680C91 - ≥98% , CAS No.163239-22-3

CAS: 163239-22-3 Cat. No.: C274720 Fórmula: C₁₅H₁₁FN₂ Peso molecular: 238.26 Número CE: 803-131-9

GRADE & PURITY ≥98%

Synonyms

MS-23388 | 680C91 | s8997 | 1H-Indole, 6-fluoro-3-[2-(3-pyridinyl)ethenyl]-, (E)-; 6-Fluoro-3-[(1E)-2-(3-pyridinyl)ethenyl]-1H-indole | 6-Fluoro-3-[(1E)-2-(3-pyridinyl)ethenyl]-1H-indole | 6-fluoro-3-[(E)-2-(pyridin-3-yl)vinyl]-1H-indole | (e)-6-fluoro-3-

Storage

Armazenar a -20°C,Dessecado

Shipped In

Arca de gelo + almofadas de gelo

Visão geral

Armazenar a -20°C. Armazenar em condições de dessecação. O produto pode ser armazenado até 12 meses.

Specifications

Sinónimos

MS-23388 | 680C91 | s8997 | 1H-Indole, 6-fluoro-3-[2-(3-pyridinyl)ethenyl]-, (E)-; 6-Fluoro-3-[(1E)-2-(3-pyridinyl)ethenyl]-1H-indole | 6-Fluoro-3-[(1E)-2-(3-pyridinyl)ethenyl]-1H-indole | 6-fluoro-3-[(E)-2-(pyridin-3-yl)vinyl]-1H-indole | (e)-6-fluoro-3-

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

Inibidor potente, seletivo e competitivo do substrato da triptofano 2,3-dioxigenase (K i = 51 nM). Inibe o catabolismo do triptofano. Aumenta os níveis cerebrais de triptofano e de serotonina in vivo. O 680C91 é um inibidor potente da triptofano 2,3-dioxi

Condições de armazenamento de armazenamento

Armazenar a -20°C,Dessecado

Enviado em

Arca de gelo + almofadas de gelo

Nota

Sempre que possível, deve preparar e utilizar as soluções no mesmo dia. No entanto, se precisar de preparar soluções de reserva com antecedência, recomendamos que guarde a solução como alíquotas em frascos hermeticamente fechados a -20°C. Em geral, estas podem ser utilizadas durante um mês. Antes de utilizar, e antes de abrir o frasco para injectáveis, recomendamos que deixe o seu produto equilibrar à temperatura ambiente durante pelo menos 1 hora. Precisa de mais conselhos sobre solubilidade, utilização e manuseamento? Para mais informações, visite a nossa página de perguntas frequentes (FAQ).

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 504765196
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765196
• Sorrisos canónicos: C1=CC(=CN=C1)C=CC2=CNC3=C2C=CC(=C3)F
• IUPAC Name: 6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1H-indole
• InChIKey: YBSDQTBCNYWBMX-ONEGZZNKSA-N
• INCHI: 1S/C15H11FN2/c16-13-5-6-14-12(10-18-15(14)8-13)4-3-11-2-1-7-17-9-11/h1-10,18H/b4-3+
• SMILES isoméricas: C1=CC(=CN=C1)/C=C/C2=CNC3=C2C=CC(=C3)F
• Peso molecular: 238.26
• Reaxy-Rn: 30665526
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30665526&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Substituted pyrroles Pyridines and derivatives Benzenoids Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aryl fluoride - Aryl halide - Pyridine - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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

Alvos associados (humanos)

TDO2 Tchem Tryptophan 2,3-dioxygenase (9 Activities)

Discover Target: TDO2

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

HEK293 (82097 Activities)

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IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)

Discover Target: IDO1

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Alvos associados (não humanos)

Tdo2 Tryptophan 2,3-dioxygenase (8 Activities)

Discover Target: Tdo2

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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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P815 (244 Activities)

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Plasma (328 Activities)

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Ido1 Indoleamine 2,3-dioxygenase 1 (313 Activities)

Discover Target: Ido1

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in ethanol to 50 mM and in DMSO to 100 mM
• Peso molecular: 238.260 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 238.091 Da
• Monoisotopic Mass: 238.091 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 305.000
• 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: 1

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships in an insulated container with ice pads. 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 163239-22-3, the molecular formula is C15H11FN2, and the molecular weight is 238.26 g/mol. InChIKey YBSDQTBCNYWBMX-ONEGZZNKSA-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.