WR99210 - Moligand™,≥98% , CAS No.47326-86-3

CAS: 47326-86-3 Cat. No.: W649288 分子式: C₁₄H₁₈Cl₃N₅O₂ 分子量: 394.68 PubChem CID: 121750

GRADE & PURITY Moligand™, ≥98%

Synonyms

6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazinane-2,4-diimine | DTXSID30952947 | WR-99,210 | Aluminum oxide, anhydrous | BRL 6231 (*Monohydrogen chloride*) | 1,6-Dihydro-6,6-dimethyl-1-(3-(2,4,5-trichlorophenoxy)-propoxy)-1,3,5-triazine-

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

概要

WR99210 (BRL 6231 free base) is an dihydrofolate reductase (DHFR) inhibitor with antiparasitic activity, often used in combination with dapsone to study Mycobacterium avium complex (MAC).

Specifications

同義語

6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazinane-2,4-diimine | DTXSID30952947 | WR-99,210 | Aluminum oxide, anhydrous | BRL 6231 (*Monohydrogen chloride*) | 1,6-Dihydro-6,6-dimethyl-1-(3-(2,4,5-trichlorophenoxy)-propoxy)-1,3,5-triazine-

仕様と純度

Moligand™,≥98%

保管条件

Protected from light,Store at -20°C,Argon charged

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

• カノニカル・スマイル: CC1(N=C(N=C(N1OCCCOC2=CC(=C(C=C2Cl)Cl)Cl)N)N)C
• IUPAC Name: 6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazine-2,4-diamine
• InChIKey: MJZJYWCQPMNPRM-UHFFFAOYSA-N
• INCHI: 1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
• 異性体SMILES: CC1(N=C(N=C(N1OCCCOC2=CC(=C(C=C2Cl)Cl)Cl)N)N)C
• WGKドイツ: 3
• PubChem CID: 121750
• 分子量: 394.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Chlorobenzenes Aminotriazines Alkyl aryl ethers Aryl chlorides 1,3,5-triazines Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organopnictogen compounds Organochlorides Imines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Aminotriazine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - 1,3,5-triazine - Triazine - Guanidine - Azacycle - Organoheterocyclic compound - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Imine - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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

関連ターゲット（人間）

DHFR Tclin Dihydrofolate reductase (1 Activities)

Discover Target: DHFR

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

DHFR Tclin Dihydrofolate reductase (3072 Activities)

Discover Target: DHFR

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

関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Escherichia coli (133304 Activities)

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

Enterococcus faecium (13803 Activities)

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

Lacticaseibacillus casei (578 Activities)

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

Plasmodium falciparum (966862 Activities)

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

Plasmodium berghei (192651 Activities)

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

Rattus norvegicus (775804 Activities)

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

Trypanosoma brucei rhodesiense (7991 Activities)

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

Vero (26788 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Bifunctional dihydrofolate reductase-thymidylate synthase (22 Activities)

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO : 5 mg/mL (12.67 mM; Need ultrasonic)
• 分子量: 394.700 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 393.053 Da
• Monoisotopic Mass: 393.053 Da
• Topological Polar Surface Area: 98.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 503.000
• 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

よくある質問

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.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?20 °C, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 47326-86-3, the molecular formula is C14H18Cl3N5O2, and the molecular weight is 394.68 g/mol. InChIKey MJZJYWCQPMNPRM-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.