L-161,982 - ≥98% , CAS No.147776-06-5

CAS: 147776-06-5 Cat. No.: L274959 Fórmula: C₃₂H₂₉F₃N₄O₄S₂ Peso molecular: 654.72

CALIDAD & PUREZA ≥98%

Synonyms

2(5H)-Furanone, 3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)- | BCP30125 | DTXSID50433324 | NCGC00167757-04 | AKOS024457143 | HMS3268N22 | N-[[4'-[[3-Butyl-1,5-dihydro-5-oxo-1-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-4-yl]methyl][1

Storage

Conservar a 2-8°C,Desecado

Shipped In

Hielo húmedo

Descripción general

Almacenar a +4°C. Almacenar en condiciones de desecación. El producto puede almacenarse hasta 12 meses.

Especificaciones

Sinónimos

2(5H)-Furanone, 3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)- | BCP30125 | DTXSID50433324 | NCGC00167757-04 | AKOS024457143 | HMS3268N22 | N-[[4'-[[3-Butyl-1,5-dihydro-5-oxo-1-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-4-yl]methyl][1

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Potente antagonista del receptor EP 4, selectivo sobre todos los demás miembros de la familia de receptores prostanoides (los valores de K i para receptores humanos son 0,024 (EP 4 ), 0,71 (TP), 1,90 (EP 3 ), 5,10 (DP), 5,63 (FP), 6,74 (IP), 19 (EP 1 ) y

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C,Desecado

Enviado en

Hielo húmedo

Tipo de acción

INHIBITOR

Nota

Siempre que sea posible, prepare y utilice las soluciones el mismo día. No obstante, 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

Sonrisas canónicas

CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=C(C=CS4)C)C5=CC=CC=C5C(F)(F)F

IUPAC Name

N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methylthiophene-2-carboxamide

InChIKey

MMDNKTXNUZFVKD-UHFFFAOYSA-N

INCHI

1S/C32H29F3N4O4S2/c1-3-4-13-28-36-39(26-11-7-6-10-25(26)32(33,34)35)31(41)38(28)20-22-14-16-23(17-15-22)24-9-5-8-12-27(24)45(42,43)37-30(40)29-21(2)18-19-44-29/h5-12,14-19H,3-4,13,20H2,1-2H3,(H,37,40)

Isómeros SMILES

CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=C(C=CS4)C)C5=CC=CC=C5C(F)(F)F

Peso molecular

654.72

Reaxy-Rn

7242246

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7242246&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenyl-1,2,4-triazoles Trifluoromethylbenzenes Benzenesulfonamides Benzenesulfonyl compounds Thiophene carboxamides Organosulfonic acids and derivatives Aminosulfonyl compounds Heteroaromatic compounds Azacyclic compounds Carboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - Phenyltriazole - Phenyl-1,2,4-triazole - Benzenesulfonamide - Trifluoromethylbenzene - Benzenesulfonyl group - Thiophene carboxylic acid or derivatives - Thiophene carboxamide - Sulfonyl - Heteroaromatic compound - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - 1,2,4-triazole - Triazole - Thiophene - Azole - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Alkyl halide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

Propiedades químicas y físicas

• Solubilidad: Soluble in DMSO to 10 mM
• Peso molecular: 654.700 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 654.158 Da
• Monoisotopic Mass: 654.158 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 1190.000
• 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 2–8 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships chilled on wet ice. 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 147776-06-5, the molecular formula is C32H29F3N4O4S2, and the molecular weight is 654.72 g/mol. InChIKey MMDNKTXNUZFVKD-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.