Clopidol - analytical standard , CAS No.2971-90-6

CAS: 2971-90-6 Cat. No.: C114348 分子式: C₇H₇Cl₂NO 分子量: 192.04 EC番号: 221-008-2

GRADE & PURITY Analytical standard

Synonyms

AC-24199 | Coccidiostat C | NCGC00095166-03 | Clopidol (USAN/INN) | Pharmcoccide | SPBio_000055 | 3,5-dichloro-2,6-dimethylpyridin-4(1H)-one | 3,6-dimethyl-4-pyridinol | CLOPIDOL (MART.) | Clopidol, VETRANAL(TM), analytical standard | HMS2090O19 | ZDPIZLC

Storage

Room temperature

Shipped In

Normal

概要

An antiprotozoal agent.

Specifications

同義語

AC-24199 | Coccidiostat C | NCGC00095166-03 | Clopidol (USAN/INN) | Pharmcoccide | SPBio_000055 | 3,5-dichloro-2,6-dimethylpyridin-4(1H)-one | 3,6-dimethyl-4-pyridinol | CLOPIDOL (MART.) | Clopidol, VETRANAL(TM), analytical standard | HMS2090O19 | ZDPIZLC

仕様と純度

analytical standard

保管条件

Room temperature

入荷

Normal

等級

分析用標準物質

名前と識別子

• パブケム・シド: 528772748
• カノニカル・スマイル: CC1=C(C(=O)C(=C(N1)C)Cl)Cl
• IUPAC Name: 3,5-dichloro-2,6-dimethyl-1H-pyridin-4-one
• InChIKey: ZDPIZLCVJAAHHR-UHFFFAOYSA-N
• INCHI: 1S/C7H7Cl2NO/c1-3-5(8)7(11)6(9)4(2)10-3/h1-2H3,(H,10,11)
• 異性体SMILES: CC1=C(C(=O)C(=C(N1)C)Cl)Cl
• 分子量: 192.04
• Reaxy-Rn: 1525793
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1525793&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyridines and derivatives
      • Subclass Halopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Polyhalopyridines
• Alternative Parents: Methylpyridines Dihydropyridines Aryl chlorides Vinylogous amides Heteroaromatic compounds Cyclic ketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - Dihydropyridine - Methylpyridine - Aryl chloride - Aryl halide - Hydropyridine - Vinylogous amide - Heteroaromatic compound - Cyclic ketone - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
• 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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HepG2 (196354 Activities)

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in water (0.01 mg/ml at 25 °C).
• 分子量: 192.040 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 190.99 Da
• Monoisotopic Mass: 190.99 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 252.000
• 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

参考文献

1. Xu Li, Rui Zhao, Di Shao, Yue Yuan, Shuyun Bi.  (2022)  Multispectral and molecular modeling investigations on the binding behaviors of two anticoccidials with serum albumins.  JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS,      [PMID:33583333] [10.1080/07391102.2021.1886173]

2. Li Hongmei, Yue Xiaxia, Gao Ningning, Tang Jun, Lv Xiaoyi, Hou Junwei.  (2020)  Microwave method synthesis of magnetic ionic liquid/gold nanoparticles as ultrasensitive SERS substrates for trace clopidol detection.  ANALYTICAL AND BIOANALYTICAL CHEMISTRY,  412  (13): (3063-3071).  [PMID:32215690] [10.1007/s00216-020-02588-7]