TCS 1105 - ≥99%(HPLC) , CAS No.185391-33-7

CAS: 185391-33-7 Cat. No.: T286790 Fórmula: C₁₇H₁₃FN₂O₂ Peso molecular: 296.3 PubChem CID: 2986030

GRADE & PURITY ≥99%(HPLC)

Synonyms

N-(4-fluorobenzil)-2-(1H-indol-3-il)-2-oxoacetamida | N-[(-4-Fluorofenil)metil]-α-oxo-1H-indole-3-acetamida

Storage

Armazenar a -20°C

Shipped In

Arca de gelo + almofadas de gelo

Specifications

Sinónimos

N-(4-fluorobenzil)-2-(1H-indol-3-il)-2-oxoacetamida | N-[(-4-Fluorofenil)metil]-α-oxo-1H-indole-3-acetamida

Especificações e pureza

≥99%(HPLC)

Mecanismos bioquímicos e fisiológicos

Ligando o recetor GABAAbenzodiazepínico (BZR). Actua como agonista nos receptores α2 e antagonista nos receptores α1 das benzodiazepinas (os Kivalues são 118 e 245 nM, respetivamente). Agente ansiolítico sem atividade sedativa.

Condições de armazenamento de armazenamento

Armazenar a -20°C

Enviado em

Arca de gelo + almofadas de gelo

Pureza

≥99%(HPLC)

Nomes e identificadores

• Pubchem Sid: 504762266
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762266
• Sorrisos canónicos: C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)NCC3=CC=C(C=C3)F
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-(1H-indol-3-yl)-2-oxoacetamide
• InChIKey: VWCCHJFFYCGXFL-UHFFFAOYSA-N
• INCHI: 1S/C17H13FN2O2/c18-12-7-5-11(6-8-12)9-20-17(22)16(21)14-10-19-15-4-2-1-3-13(14)15/h1-8,10,19H,9H2,(H,20,22)
• SMILES isoméricas: C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)NCC3=CC=C(C=C3)F
• PubChem CID: 2986030
• Peso molecular: 296.3

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: Aryl ketones Fluorobenzenes Substituted pyrroles Aryl fluorides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aryl ketone - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Pyrrole - Carboxamide group - Secondary carboxylic acid amide - Ketone - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - 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)

GABRA2 Tclin GABA receptor alpha-2 subunit (271 Activities)

Discover Target: GABRA2

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

Alvos associados (não humanos)

Mus musculus (284745 Activities)

Explore this target

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

Gabrp GABA-A receptor; anion channel (5731 Activities)

Discover Target: Gabrp

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

Gabrg2 GABA-A receptor; alpha-1/beta-2/gamma-2 (554 Activities)

Discover Target: Gabrg2

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 29.63, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 5.93, Max Conc. mM: 20
• Peso molecular: 296.290 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 296.096 Da
• Monoisotopic Mass: 296.096 Da
• Topological Polar Surface Area: 62.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 421.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥99% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

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 185391-33-7, the molecular formula is C17H13FN2O2, and the molecular weight is 296.3 g/mol. InChIKey VWCCHJFFYCGXFL-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.