Norflurazon - analytical standard , CAS No.27314-13-2

CAS: 27314-13-2 Cat. No.: N117279 Molecular Weight: 303.67 EC Number: 248-397-1

GRADE & PURITY Analytical standard

Synonyms

EPA Pesticide Chemical Code 105801 | H-9789 | Norflurazon [ISO] | 4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3(2H)-one | Zorial | H 9789 | Norflurazon technical | Norflurazon, analytical standard | CHEBI:50842 | NRF | SAN-9789 | Solic

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EPA Pesticide Chemical Code 105801 | H-9789 | Norflurazon [ISO] | 4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3(2H)-one | Zorial | H 9789 | Norflurazon technical | Norflurazon, analytical standard | CHEBI:50842 | NRF | SAN-9789 | Solic

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CNC1=C(C(=O)N(N=C1)C2=CC=CC(=C2)C(F)(F)F)Cl
• IUPAC Name: 4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
• InChIKey: NVGOPFQZYCNLDU-UHFFFAOYSA-N
• INCHI: 1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3
• Isomeric SMILES: CNC1=C(C(=O)N(N=C1)C2=CC=CC(=C2)C(F)(F)F)Cl
• WGK Germany: 3
• UN Number: 3077
• Packing Group: III
• Molecular Weight: 303.67
• Reaxy-Rn: 757115
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=757115&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Secondary alkylarylamines Pyridazinones Aminopyridazines Aryl chlorides Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Aminopyridazine - Pyridazinone - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Pyridazine - Vinylogous amide - Heteroaromatic compound - Lactam - Azacycle - Organoheterocyclic compound - Secondary amine - Organic oxide - Amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• External Descriptors: Pesticides

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)

AR Tclin Androgen Receptor (11781 Activities)

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RXRA Tclin Retinoid X receptor alpha (3637 Activities)

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AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

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Associated Targets(non-human)

Arabidopsis thaliana (307 Activities)

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Nicotiana tabacum (382 Activities)

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Glycine max (342 Activities)

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Amaranthus retroflexus (1838 Activities)

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Digitaria sanguinalis (1594 Activities)

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Gossypium hirsutum (233 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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

Discover Target: Nr1i2

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ZDS Zeta-carotene desaturase, chloroplastic/chromoplastic (45 Activities)

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pds 15-cis-phytoene desaturase (62 Activities)

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HGENPDS Phytoene desaturase (1 Activities)

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Stellaria media (151 Activities)

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Lolium perenne (157 Activities)

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Poa annua (183 Activities)

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Erigeron canadensis (118 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 303.670 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 303.039 Da
• Monoisotopic Mass: 303.039 Da
• Topological Polar Surface Area: 44.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 461.000
• 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. Yanqing Wang, Qianqian Han, Hongmei Zhang, Yuanyuan Yan.  (2020)  Evaluation of the binding interactions of p-acetylaminophenol, aspirin, ibuprofen and aminopyrine with norfloxacin from the view of antipyretic and anti-inflammatory.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2020.113397]