Clopidol - ≥98% , CAS No.2971-90-6

CAS: 2971-90-6 Cat. No.: C140426 Molecular Weight: 192.04 EC Number: 221-008-2

GRADE & PURITY ≥98%

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

Overview

An antiprotozoal agent.

Specifications

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

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Antiprotazoal agent. Inhibits electron transport in mitochondria. Active in vivo . Orally active.

Storage

Room temperature

Shipped In

Normal

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488182435
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182435
• Canonical Smiles: 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)
• Isomeric SMILES: CC1=C(C(=O)C(=C(N1)C)Cl)Cl
• Molecular Weight: 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
    • Class Pyridines and derivatives
      • Subclass Halopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

HepG2 (196354 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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

Discover Target: SLCO1B3

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Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

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Escherichia coli (133304 Activities)

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Enterococcus faecium (13803 Activities)

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Lacticaseibacillus casei (578 Activities)

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Plasmodium falciparum (966862 Activities)

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Plasmodium berghei (192651 Activities)

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Plasmodium yoelii (6656 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (0.01 mg/ml at 25 °C).
• Molecular Weight: 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

References

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]