PDM 2 - ≥98% , CAS No.688348-25-6

CAS: 688348-25-6 Cat. No.: P335693 분자식: C₁₄H₉Cl₃ 분자량: 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

개요

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

동의어

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

사양 및 순도

≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

작업 유형

ANTAGONIST

순수함

≥98%

제품 특성

Ki 데이터

Ah Receptor: Ki= 1.2 nM (European rabbit)

이름과 식별자

Pubchem Sid

488196351

Pubchem Sid Url

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

정식 스마일

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+

이성체 SMILES

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

PubChem CID

9838722

분자량

283.6

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: 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
• 설명: 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

관련 대상(인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in ethanol (~2 mg/ml), DMSO (30 mg/ml), DMF (30 mg/ml), and aqueous buffers (sparingly). Insoluble in water at 25° C.
• 굴절률: n20D1.68 (Predicted)
• 끓는점(°C): ~394.2° C at 760 mmHg (Predicted)
• 녹는점(°C): 111.66° C (Predicted)
• 분자량: 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

자주 묻는 질문

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.