flumioxazin - analytical standard , CAS No.103361-09-7

CAS: 103361-09-7 Cat. No.: F114497 Fórmula: C₁₉H₁₅FN₂O₄ Peso molecular: 354.33 Número CE: 600-425-7

GRADE & PURITY Analytical standard

Synonyms

1H-Isoindole-1,3(2H)-dione,2-[7-fluoro-3,4-dihydro-3-oxo-4-(2-propynyl)-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro- | Flumioxazin [ISO] | SCHEMBL39699 | 1-(2-Methoxyphenyl)-3-(2-(pyridin-3-yl)quinazolin-4-yl)urea | 2-(7-fluoro-3-oxo-4-(prop-2-ynyl)-3,4-di

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1H-Isoindole-1,3(2H)-dione,2-[7-fluoro-3,4-dihydro-3-oxo-4-(2-propynyl)-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro- | Flumioxazin [ISO] | SCHEMBL39699 | 1-(2-Methoxyphenyl)-3-(2-(pyridin-3-yl)quinazolin-4-yl)urea | 2-(7-fluoro-3-oxo-4-(prop-2-ynyl)-3,4-di

Especificações e pureza

analytical standard

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Grau

Analytical standard

Nomes e identificadores

Pubchem Sid

528769206

Sorrisos canónicos

C#CCN1C(=O)COC2=CC(=C(C=C21)N3C(=O)C4=C(C3=O)CCCC4)F

IUPAC Name

2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione

InChIKey

FOUWCSDKDDHKQP-UHFFFAOYSA-N

INCHI

1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2

SMILES isoméricas

C#CCN1C(=O)COC2=CC(=C(C=C21)N3C(=O)C4=C(C3=O)CCCC4)F

WGK Alemanha

3

Peso molecular

354.33

Reaxy-Rn

8290535

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8290535&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzoxazines
      • Subclass Benzoxazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzoxazines
• Subclass: Benzoxazinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazinones
• Alternative Parents: Benzomorpholines Isoindolones Isoindoles Alkyl aryl ethers Maleimides Aryl fluorides Benzenoids N-substituted carboxylic acid imides Dicarboximides Pyrrolines Tertiary carboxylic acid amides Lactams Oxacyclic compounds Acetylides Azacyclic compounds Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazinone - Isoindolone - Benzomorpholine - Isoindole or derivatives - Isoindole - Maleimide - Alkyl aryl ether - Benzenoid - Oxazinane - Carboxylic acid imide, n-substituted - Aryl fluoride - Aryl halide - Carboxylic acid imide - Dicarboximide - Tertiary carboxylic acid amide - Pyrroline - Carboxamide group - Lactam - Acetylide - Carboxylic acid derivative - Oxacycle - Azacycle - Ether - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
• External Descriptors: benzoxazine

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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Mecanismos de ação

Propriedades químicas e físicas

• Ponto de fusão (°C): 201-204°C
• Peso molecular: 354.300 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 354.102 Da
• Monoisotopic Mass: 354.102 Da
• Topological Polar Surface Area: 66.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 724.000
• 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