680C91 - ≥98% , CAS No.163239-22-3

CAS: 163239-22-3 Cat. No.: C274720 Summenformel: C₁₅H₁₁FN₂ Molekulargewicht: 238.26 EG-Nummer: 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

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Übersicht

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyme

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-

Spezifikationen & Reinheit

≥98%

Biochemische und physiologische Mechanismen

Potent, selective, substrate competitive tryptophan 2,3-dioxygenase inhibitor (K i = 51 nM). Inhibits tryptophan catabolism. Increases brain tryptophan and serotonin levels in vivo. 680C91 is a potent inhibitor of tryptophan 2,3-dioxygenase (TDO), which d

Storage

Store at -20°C,Desiccated

Verschickt in

Ice chest + Ice pads

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

Hinweis

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.

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504765196
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765196
• Kanonisches Lächeln: 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+
• Isomere SMILES: C1=CC(=CN=C1)/C=C/C2=CNC3=C2C=CC(=C3)F
• Molekulargewicht: 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
    • Klasse Indoles and derivatives
      • Subclass Indoles

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

Zugehörige Ziele (menschlich)

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

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

Discover Target: IDO1

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

Zugehörige Ziele (nicht menschlich)

Tdo2 Tryptophan 2,3-dioxygenase (8 Activities)

Discover Target: Tdo2

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

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

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

Discover Target: Ido1

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in ethanol to 50 mM and in DMSO to 100 mM
• Molekulargewicht: 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

Häufig gestellte Fragen

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.