PDM 2 - ≥98% , CAS No.688348-25-6

CAS: 688348-25-6 Cat. No.: P335693 Fórmula: C₁₄H₉Cl₃ Peso molecular: 283.6 PubChem CID: 9838722

GRADE & PURITY ≥98%

Synonyms

1,3-dichloro-5-[(1E)-2-(4-chlorophenyl)ethenyl]-benzene

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Product Describtion:

PDM 2 is an analog of resveratrol acting as a potent and selective Aryl Hydrocarbon Receptor (Ah Receptor, AhR) antagonist. The Ah Receptor is a ligand-dependent intracellular transcription factor whose ligands include some of the most infamous xenobiotics, including dioxin, benzo[a]pyrene, and numerous polyaromatics from soot and coal tar.

PDM2 is a selective, high-affinity aryl hydrocarbon receptor (AhR) antagonist with an Ki of 1.2±0.4 nM.

Specifications

Sinónimos

1,3-dichloro-5-[(1E)-2-(4-chlorophenyl)ethenyl]-benzene

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

ANTAGONIST

Pureza

≥98%

Propriedades do produto

Dados Ki

Ah Receptor: Ki= 1.2 nM (European rabbit)

Nomes e identificadores

Pubchem Sid

488196351

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488196351

Sorrisos canónicos

C1=CC(=CC=C1C=CC2=CC(=CC(=C2)Cl)Cl)Cl

IUPAC Name

1,3-dichloro-5-[(E)-2-(4-chlorophenyl)ethenyl]benzene

InChIKey

JMYNPQVCVQVODQ-OWOJBTEDSA-N

INCHI

1S/C14H9Cl3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9H/b2-1+

SMILES isoméricas

C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)Cl)Cl)Cl

PubChem CID

9838722

Peso molecular

283.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Styrenes Dichlorobenzenes Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Styrene - 1,3-dichlorobenzene - Halobenzene - Chlorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

Discover Target: AHR

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

MCF7 (126967 Activities)

Explore this target

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

A549 (127892 Activities)

Explore this target

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

T47D (39041 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in ethanol (~2 mg/ml), DMSO (30 mg/ml), DMF (30 mg/ml), and aqueous buffers (sparingly). Insoluble in water at 25° C.
• Índice de refração: n20D1.68 (Predicted)
• Ponto de ebulição (°C): ~394.2° C at 760 mmHg (Predicted)
• Ponto de fusão (°C): 111.66° C (Predicted)
• Peso molecular: 283.600 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 281.977 Da
• Monoisotopic Mass: 281.977 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 246.000
• 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. 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 688348-25-6, the molecular formula is C14H9Cl3, and the molecular weight is 283.6 g/mol. InChIKey JMYNPQVCVQVODQ-OWOJBTEDSA-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.