3,4-Difluoro-2-(2-fluoro-4-iodophenylamino)benzoic acid - ≥98% , CAS No.391211-97-5

CAS: 391211-97-5 Cat. No.: D170087 Peso molecular: 393.1 Número EC: 809-435-8

GRADE & PURITY ≥98%

Synonyms

391211-97-5|3,4-Difluoro-2-((2-fluoro-4-iodophenyl)amino)benzoic acid|2-(2-Fluoro-4-iodoanilino)-3,4-difluorobenzoic Acid|3,4-Difluoro-2-(2-fluoro-4-iodophenylamino)benzoic Acid|3,4-Difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzoic Acid|3,4-difluoro-2-(2-f

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

391211-97-5 | 3, 4-Difluoro-2-((2-fluoro-4-iodophenyl)amino)benzoic acid | 2-(2-Fluoro-4-iodoanilino)-3, 4-difluorobenzoic Acid | 3, 4-Difluoro-2-(2-fluoro-4-iodophenylamino)benzoic Acid | 3, 4-Difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzoic Acid | 3, 4-difluoro-2-(2-f

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488200031
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200031
• Sonrisas canónicas: C1=CC(=C(C=C1I)F)NC2=C(C=CC(=C2F)F)C(=O)O
• IUPAC Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid
• InChIKey: REMYZOSCCVDLDL-UHFFFAOYSA-N
• INCHI: 1S/C13H7F3INO2/c14-8-3-2-7(13(19)20)12(11(8)16)18-10-4-1-6(17)5-9(10)15/h1-5,18H,(H,19,20)
• Isómeros SMILES: C1=CC(=C(C=C1I)F)NC2=C(C=CC(=C2F)F)C(=O)O
• Peso molecular: 393.1
• Reaxy-Rn: 11666317
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11666317&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: 3-halobenzoic acids 4-halobenzoic acids Halobenzoic acids Benzoic acids Aniline and substituted anilines Benzoyl derivatives Fluorobenzenes Iodobenzenes Aryl fluorides Aryl iodides Vinylogous amides Amino acids Carboxylic acids Secondary amines Monocarboxylic acids and derivatives Organic oxides Organofluorides Organoiodides Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzoyl - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Iodobenzene - Aryl fluoride - Aryl halide - Aryl iodide - Vinylogous amide - Amino acid or derivatives - Amino acid - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organooxygen compound - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organoiodide - Organonitrogen compound - Organofluoride - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
• 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

Objetivos asociados (humanos)

MAP2K1 Tclin Dual specificity mitogen-activated protein kinase kinase 1 (1 Activities)

Discover Target: MAP2K1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MAP2K5 Tchem Dual specificity mitogen-activated protein kinase kinase 5 (650 Activities)

Discover Target: MAP2K5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAP2K1 Tclin Dual specificity mitogen-activated protein kinase kinase 1 (4127 Activities)

Discover Target: MAP2K1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Brain (1 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasma (328 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 393.100 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 392.947 Da
• Monoisotopic Mass: 392.947 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 361.000
• 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