Kobe0065 - ≥98% , CAS No.436133-68-5

CAS: 436133-68-5 Cat. No.: K276196 Fórmula: C₁₅H₁₁ClF₃N₅O₄S Peso molecular: 449.79 Número EC: 809-378-9

GRADE & PURITY ≥98%

Synonyms

AS-16550 | EX-A370 | N-(3-cloro-4-metilfenil)-2-(2,6-dinitro-4-(trifluorometil)fenil)hidrazinocarbotiamida | s8303 | AKOS025405248 | Kobe 0065; Kobe-0065 | AC-35924 | A899693 | SCHEMBL15443888 | 3-(3-cloro-4-metilfenil)-1-{[2,6-dinitro-4-(trifluorometil)f

Storage

Protegido de la luz,Almacenar a -20°C,Desecado

Shipped In

Hielera + almohadillas de hielo

Descripción general

Se envía a 4°C. Conservar a +4°C a corto plazo (1-2 semanas). Almacenar a -20°C a largo plazo. Es importante tener en cuenta que es sensible al aire y pueden producirse impurezas como resultado de la oxidación del aire. Almacenar en la oscuridad. Almacenar en condiciones de desecación.

Specifications

Sinónimos

AS-16550 | EX-A370 | N-(3-cloro-4-metilfenil)-2-(2,6-dinitro-4-(trifluorometil)fenil)hidrazinocarbotiamida | s8303 | AKOS025405248 | Kobe 0065; Kobe-0065 | AC-35924 | A899693 | SCHEMBL15443888 | 3-(3-cloro-4-metilfenil)-1-{[2,6-dinitro-4-(trifluorometil)f

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Kobe0065 es una pequeña molécula inhibidora de la interacción H-Ras-c-Raf. Inhibe competitivamente la unión de H-Ras-GTD a c-Raf1 RBD con un IC 50 de 46\xa0μM. Muestra actividad antiproliferativa en xenoinjertos de células de carcinoma de colon SW480 port

Condiciones de almacenamiento de almacenamiento

Protegido de la luz,Almacenar a -20°C,Desecado

Enviado en

Hielera + almohadillas de hielo

Nota

Siempre que sea posible, prepare y utilice las soluciones el mismo día. Sin embargo, si necesita preparar soluciones madre con antelación, le recomendamos que almacene la solución como alícuotas en viales herméticamente cerrados a -20°C. Por lo general, podrán utilizarse durante un mes. Antes de su uso, y antes de abrir el vial, le recomendamos que deje que el producto se equilibre a temperatura ambiente durante al menos 1 hora. ¿Necesita más consejos sobre solubilidad, uso y manipulación? Visite nuestra página de preguntas frecuentes (FAQ) para obtener más información.

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

504762753

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762753

Sonrisas canónicas

CC1=C(C=C(C=C1)NC(=S)NNC2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cl

IUPAC Name

1-(3-chloro-4-methylphenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]thiourea

InChIKey

KSJVAYBCXSURMQ-UHFFFAOYSA-N

INCHI

1S/C15H11ClF3N5O4S/c1-7-2-3-9(6-10(7)16)20-14(29)22-21-13-11(23(25)26)4-8(15(17,18)19)5-12(13)24(27)28/h2-6,21H,1H3,(H2,20,22,29)

Isómeros SMILES

CC1=C(C=C(C=C1)NC(=S)NNC2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cl

Peso molecular

449.79

Reaxy-Rn

33420636

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33420636&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Nitrobenzenes Phenylhydrazines Nitroaromatic compounds Toluenes Chlorobenzenes Aryl chlorides Thiosemicarbazides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organochlorides Organofluorides Hydrocarbon derivatives Organosulfur compounds Alkyl fluorides Organic salts Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Phenylhydrazine - Chlorobenzene - Halobenzene - Toluene - Aryl chloride - Aryl halide - Thiosemicarbazide - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic salt - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organochloride - Organosulfur compound - Organohalogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Descripción: 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

Objetivos asociados (humanos)

HRAS Tchem Transforming protein p21/H-Ras-1 (138 Activities)

Discover Target: HRAS

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

SW480 (6023 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO 89 mg/mL (197.87 mM) Ethanol 13 mg/mL (28.9 mM) Insoluble in water
• Sensibilidad: air sensitive
• Peso molecular: 449.800 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 449.017 Da
• Monoisotopic Mass: 449.017 Da
• Topological Polar Surface Area: 160.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 609.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C, protected from light, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 436133-68-5, the molecular formula is C15H11ClF3N5O4S, and the molecular weight is 449.79 g/mol. InChIKey KSJVAYBCXSURMQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.