Metflurazon - ≥98% , CAS No.23576-23-0

CAS: 23576-23-0 Cat. No.: M1029528 PubChem CID: 32011

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

仕様と純度

≥98%

保管条件

Room temperature

純度

≥98%

名前と識別子

• カノニカル・スマイル: CN(C)C1=C(C(=O)N(N=C1)C2=CC=CC(=C2)C(F)(F)F)Cl
• IUPAC Name: 4-chloro-5-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
• InChIKey: CYQMVKQKBFFDOO-UHFFFAOYSA-N
• INCHI: 1S/C13H11ClF3N3O/c1-19(2)10-7-18-20(12(21)11(10)14)9-5-3-4-8(6-9)13(15,16)17/h3-7H,1-2H3
• 異性体SMILES: CN(C)C1=C(C(=O)N(N=C1)C2=CC=CC(=C2)C(F)(F)F)Cl
• 代替CAS番号: 23576-23-0
• PubChem CID: 32011
• MeSH用語: 4-chloro-5-dimethylamino-2-(alpha,alpha,alpha-trifluoro-m-tolyl)pyridazin-3(2H)-one;metflurazon;SAN 6706;SAN 6706-3197;SAN-6706;Sandoz 6706

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Dialkylarylamines 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 - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aminopyridazine - Pyridazinone - Aryl chloride - Aryl halide - Pyridazine - Heteroaromatic compound - Vinylogous amide - Tertiary amine - Lactam - Azacycle - Organoheterocyclic compound - Alkyl halide - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl fluoride - Aromatic heteromonocyclic compound
• 説明: 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: 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

化学的性質と物理的性質

• 分子量: 317.690 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 317.054 Da
• Monoisotopic Mass: 317.054 Da
• Topological Polar Surface Area: 35.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 488.000
• 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