클로피돌 - 분석 표준 , CAS No.2971-90-6

CAS: 2971-90-6 Cat. No.: C114348 분자식: C₇H₇Cl₂NO 분자량: 192.04 EC 번호: 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

보통

개요

항원충제.

Specifications

동의어

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

사양 및 순도

분석 표준

보관 조건

Room temperature

배송

보통

등급

분석 표준물질

이름과 식별자

• Pubchem Sid: 528772748
• 정식 스마일: 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)
• 이성체 SMILES: CC1=C(C(=O)C(=C(N1)C)Cl)Cl
• 분자량: 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
    • 분류 Pyridines and derivatives
      • Subclass Halopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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)

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관련 대상(비인간)

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)

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작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in water (0.01 mg/ml at 25 °C).
• 분자량: 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

참고 문헌

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]