IHR 1 - ≥99%(HPLC) , CAS No.548779-60-8

CAS: 548779-60-8 Cat. No.: I286903 Fórmula: C₂₀H₁₂Cl₄N₂O₂ Peso molecular: 454.13

CALIDAD & PUREZA ≥99%(HPLC)

Synonyms

N,N'-1,4-Phenylenebis[2,5-dichlorobenzamide] | IHR-1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Especificaciones

Sinónimos

N,N'-1,4-Phenylenebis[2,5-dichlorobenzamide] | IHR-1

Especificaciones y pureza

≥99%(HPLC)

Mecanismos bioquímicos y fisiológicos

Potent Smo antagonist (IC50= 7.6 nM). Selectively inhibits Hedgehog signaling over Wnt and Notch signaling pathways. Blocks Smo accumulation in primary ciliumin vitro.Fluorescent Analogalso available.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

ANTAGONIST

Pureza

≥99%(HPLC)

Nombres e identificadores

Pubchem Sid

488192078

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488192078

Sonrisas canónicas

C1=CC(=CC=C1NC(=O)C2=C(C=CC(=C2)Cl)Cl)NC(=O)C3=C(C=CC(=C3)Cl)Cl

IUPAC Name

2,5-dichloro-N-[4-[(2,5-dichlorobenzoyl)amino]phenyl]benzamide

InChIKey

VCLHHRGZKNUOAQ-UHFFFAOYSA-N

INCHI

1S/C20H12Cl4N2O2/c21-11-1-7-17(23)15(9-11)19(27)25-13-3-5-14(6-4-13)26-20(28)16-10-12(22)2-8-18(16)24/h1-10H,(H,25,27)(H,26,28)

Isómeros SMILES

C1=CC(=CC=C1NC(=O)C2=C(C=CC(=C2)Cl)Cl)NC(=O)C3=C(C=CC(=C3)Cl)Cl

Peso molecular

454.13

Reaxy-Rn

28625532

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28625532&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: 3-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzamides Dichlorobenzenes Benzoyl derivatives Aryl chlorides Vinylogous halides Secondary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - 1,4-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: Solvent:DMSO, Max Conc. mg/mL: 9.08, Max Conc. mM: 20 with gentle warming
• Peso molecular: 454.100 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 453.962 Da
• Monoisotopic Mass: 451.965 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 508.000
• 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, and how is it determined?

This product is supplied at ≥99% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

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 548779-60-8, the molecular formula is C20H12Cl4N2O2, and the molecular weight is 454.13 g/mol. InChIKey VCLHHRGZKNUOAQ-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.