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

CAS: 758679-97-9 Cat. No.: C127807 Formula: C₂₈H₃₉N₃O₃ Molecular Weight: 465.63 EC Number: 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

Overview

CID2858522

Specifications

Synonyms

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

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

Pubchem Sid

528763740

Canonical 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

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)

Isomeric 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 Germany

3

Molecular Weight

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
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 9.31, Max Conc. mM: 20; Solvent:ethanol, Max Conc. mg/mL: 9.31, Max Conc. mM: 20
• Molecular Weight: 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