4,5-Dimethyl-3-(2-oxo-2-phenylethyl)thiazol-3-ium chloride - ≥98% , CAS No.341028-37-3

CAS: 341028-37-3 Cat. No.: D192843 Peso molecular: 267.77 Número EC: 636-473-0

GRADE & PURITY ≥98%

Synonyms

SMR004701797 | ALAGEBRIUM CHLORIDE [INN] | SCHEMBL33828 | AKOS016009967 | THIAZOLIUM, 4,5-DIMETHYL-3-(2-OXO-2-PHENYLETHYL), CHLORIDE | Thiazolium, 4,5-dimethyl-3-(2-oxo-2-phenylethyl)-, chloride | A17077 | 2-(4,5-dimethylthiazol-3-ium-3-yl)-1-phenyl-ethan

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

SMR004701797 | ALAGEBRIUM CHLORIDE [INN] | SCHEMBL33828 | AKOS016009967 | THIAZOLIUM, 4, 5-DIMETHYL-3-(2-OXO-2-PHENYLETHYL), CHLORIDE | Thiazolium, 4, 5-dimethyl-3-(2-oxo-2-phenylethyl)-, chloride | A17077 | 2-(4, 5-dimethylthiazol-3-ium-3-yl)-1-phenyl-ethan

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504757863
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757863
• Sonrisas canónicas: CC1=C(SC=[N+]1CC(=O)C2=CC=CC=C2)C.[Cl-]
• IUPAC Name: 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone;chloride
• InChIKey: MKOMESMZHZNBIZ-UHFFFAOYSA-M
• INCHI: 1S/C13H14NOS.ClH/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1
• Isómeros SMILES: CC1=C(SC=[N+]1CC(=O)C2=CC=CC=C2)C.[Cl-]
• CAS alternativo: 393121-34-1
• Peso molecular: 267.77
• Reaxy-Rn: 11745839
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11745839&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoyl derivatives Aryl alkyl ketones 4,5-disubstituted thiazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - 4,5-disubstituted 1,3-thiazole - Monocyclic benzene moiety - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic chloride salt - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive.
• Punto de fusión (°C): 212 °C(dec.)
• Peso molecular: 267.770 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 267.048 Da
• Monoisotopic Mass: 267.048 Da
• Topological Polar Surface Area: 49.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 250.000
• 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: 2

XLogP3

Referencias

1. Linlin Xu, Yuxin Song, Daichi Murata, Linxin Zheng, Guhui Chen, Junyong Song, Congfen He.  (2025)  The Establishment and Application of a Method for the Systematic Evaluation, Screening, and Efficacy Verification of Various Cosmetic Ingredients Based on the Inhibition and Degradation of Advanced Glycation End Products.  Cosmetics,  12  (2): (43).  [PMID:] [10.3390/cosmetics12020043]