SZL P1-41 - ≥98%(HPLC) , CAS No.222716-34-9

CAS: 222716-34-9 Cat. No.: S288642 Molecular Weight: 420.52 EC Number: 995-966-1 PubChem CID: 1286902

GRADE & PURITY ≥98%(HPLC)

Synonyms

3-(2-Benzothiazolyl)-6-ethyl-7-hydroxy-8-(1-piperidinylmethyl)-4H-1-benzopyran-4-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

3-(2-Benzothiazolyl)-6-ethyl-7-hydroxy-8-(1-piperidinylmethyl)-4H-1-benzopyran-4-one

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Skp2 inhibitor; thought to prevent assembly of Skp2-Skp1 complexes. Selectively suppresses Skp2 SCF E3 ligase activity but exhibits no effect on the activity of other SCF complexes. Also inhibits Skp2-mediated p27 and Akt ubiquitinationin vivoandin vitro.

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.

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504760461
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760461
• Canonical Smiles: CCC1=CC2=C(C(=C1O)CN3CCCCC3)OC=C(C2=O)C4=NC5=CC=CC=C5S4
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one
• InChIKey: JKIXLEKBXHMXTN-UHFFFAOYSA-N
• INCHI: 1S/C24H24N2O3S/c1-2-15-12-16-22(28)18(24-25-19-8-4-5-9-20(19)30-24)14-29-23(16)17(21(15)27)13-26-10-6-3-7-11-26/h4-5,8-9,12,14,27H,2-3,6-7,10-11,13H2,1H3
• Isomeric SMILES: CCC1=CC2=C(C(=C1O)CN3CCCCC3)OC=C(C2=O)C4=NC5=CC=CC=C5S4
• PubChem CID: 1286902
• Molecular Weight: 420.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Benzothiazoles Pyranones and derivatives Aralkylamines Piperidines Benzenoids Thiazoles Heteroaromatic compounds Trialkylamines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - 1,3-benzothiazole - Pyranone - Aralkylamine - Piperidine - Pyran - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
• External Descriptors: piperidines - benzothiazoles - phenols - ring assembly - chromones

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:1eq. HCl, Max Conc. mg/mL: 8.41, Max Conc. mM: 20; Solvent:DMSO, Max Conc. mg/mL: 2.1, Max Conc. mM: 5 with gentle warming
• Molecular Weight: 420.500 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 420.151 Da
• Monoisotopic Mass: 420.151 Da
• Topological Polar Surface Area: 90.900 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 665.000
• 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