CID-2858522 - ≥98%(HPLC) , CAS No.758679-97-9

CAS: 758679-97-9 Cat. No.: C127807 Formule: C₂₈H₃₉N₃O₃ Poids moléculaire: 465.63 Numéro CE: 804-713-5

GRADE & PURITY ≥98%(HPLC)

Synonyms

1-[3，5-Bis(1，1-dimethylethyl)-4-hydroxyphenyl]-2-[2-[(3-hydroxypropyl)amino]-5，6-dimethyl-1H-benzimidazol-1-yl]-ethanone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

CID2858522

Specifications

Synonymes

1-[3，5-Bis(1，1-dimethylethyl)-4-hydroxyphenyl]-2-[2-[(3-hydroxypropyl)amino]-5，6-dimethyl-1H-benzimidazol-1-yl]-ethanone

Spécifications et pureté

≥98%(HPLC)

Mécanismes biochimiques et physiologiques

Selectively inhibits protein kinase C (PKC)-induced activation of the NF-κB pathway (IC50< 0.1μM forPMA-stimulated IL-8 production). Inhibits antigen receptor-stimulated NF-κB activation in chronic lymphocytic leukemia (CLL) B cells. Does not inhibit othe

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥98%(HPLC)

Noms et identifiants

• Pubchem Sid: 528763740
• Sourires canoniques: CC1=CC2=C(C=C1C)N(C(=N2)NCCCO)CC(=O)C3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C
• IUPAC Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]ethanone
• InChIKey: CYCGGKILBWERDJ-UHFFFAOYSA-N
• INCHI: 1S/C28H39N3O3/c1-17-12-22-23(13-18(17)2)31(26(30-22)29-10-9-11-32)16-24(33)19-14-20(27(3,4)5)25(34)21(15-19)28(6,7)8/h12-15,32,34H,9-11,16H2,1-8H3,(H,29,30)
• Isomères SMILES: CC1=CC2=C(C=C1C)N(C(=N2)NCCCO)CC(=O)C3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C
• WGK Allemagne: 3
• Poids moléculaire: 465.63
• Reaxy-Rn: 19491791
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19491791&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpropanes Benzimidazoles Benzoyl derivatives Aryl alkyl ketones Secondary alkylarylamines Phenols N-substituted imidazoles Aminoimidazoles Heteroaromatic compounds Azacyclic compounds Alkanolamines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Benzimidazole - Phenylpropane - Benzoyl - Aryl alkyl ketone - Phenol - Secondary aliphatic/aromatic amine - Aminoimidazole - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Imidazole - Azole - Alkanolamine - Secondary amine - Azacycle - Organoheterocyclic compound - Primary alcohol - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Amine - Organopnictogen compound - Organic nitrogen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 9.31, Max Conc. mM: 20; Solvent:ethanol, Max Conc. mg/mL: 9.31, Max Conc. mM: 20
• Poids moléculaire: 465.600 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 465.299 Da
• Monoisotopic Mass: 465.299 Da
• Topological Polar Surface Area: 87.400 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 661.000
• 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