Diclazuril - ≥98% , CAS No.101831-37-2

CAS: 101831-37-2 Cat. No.: D420097 分子式: C₁₇H₉Cl₃N₄O₂ 分子量: 407.64 EC番号: 640-372-7

GRADE & PURITY ≥98%

Synonyms

CAS-101831-37-2 | NSC 759642 | DICLAZURIL (MART.) | HMS3715D21 | Nuoqiu | (4-chlorophenyl)[2,6-dichloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)phenyl]acetonitrile | DICLAZURIL [MART.] | Diclazurilo [Spanish] | Diclazuril (USP/INN) | T70016 | DTXC

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

CAS-101831-37-2 | NSC 759642 | DICLAZURIL (MART.) | HMS3715D21 | Nuoqiu | (4-chlorophenyl)[2,6-dichloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)phenyl]acetonitrile | DICLAZURIL [MART.] | Diclazurilo [Spanish] | Diclazuril (USP/INN) | T70016 | DTXC

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• パブケム・シド: 504758899
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504758899
• カノニカル・スマイル: C1=CC(=CC=C1C(C#N)C2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl
• IUPAC Name: 2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile
• InChIKey: ZSZFUDFOPOMEET-UHFFFAOYSA-N
• INCHI: 1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)
• 異性体SMILES: C1=CC(=CC=C1C(C#N)C2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl
• WGKドイツ: 2
• 分子量: 407.64
• Reaxy-Rn: 4336873
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4336873&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Diphenylacetonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Diphenylacetonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylacetonitriles
• Alternative Parents: Diphenylmethanes Dichlorobenzenes Aryl chlorides 1,2,4-triazines Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylacetonitrile - Diphenylmethane - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - 1,2,4-triazine - Triazine - Heteroaromatic compound - Lactam - Azacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as diphenylacetonitriles. These are cyclic aromatic compounds containing a diphenylacetonitrile moiety, which consists of a diphenylmethane linked to and acetonitrile to form 2,2-diphenylacetonitrile.
• 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

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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PA Polymerase acidic protein (806 Activities)

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Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

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PA PA/PB1 (167 Activities)

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作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 291-297°C
• 分子量: 407.600 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 405.979 Da
• Monoisotopic Mass: 405.979 Da
• Topological Polar Surface Area: 85.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 629.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

参考文献

1. Hongtao Zhang, Lei Zhang, Ganglin Ren, Hongbin Si, Xingju Song, Xianyong Liu, Xun Suo, Dandan Hu.  (2023)  Forward genetic analysis of monensin and diclazuril resistance in Eimeria tenella.  International Journal for Parasitology-Drugs and Drug Resistance,      [PMID:37247559] [10.1016/j.ijpddr.2023.05.002]

2. Yao Wang, Yongxiao Chai, Qisheng Qian, Yue Liang, Xin-xin Chen, Guangxu Xing, Liutao Zhao, Songlin Qiao, Rui Li, Gaiping Zhang.  (2026)  Honokiol Inhibits Porcine Reproductive and Respiratory Syndrome Virus Proliferation by Targeting Viral RNA Polymerase.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:41693164] [10.1021/acs.jafc.5c11753]

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.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 101831-37-2, the molecular formula is C17H9Cl3N4O2, and the molecular weight is 407.64 g/mol. InChIKey ZSZFUDFOPOMEET-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.