S-methyl-KE-298 - ≥95% , CAS No.143584-75-2

CAS: 143584-75-2 Cat. No.: S412309 Formula: C₁₃H₁₆O₃S Peso molecolare: 252.33 PubChem CID: 10037864

GRADE & PURITY ≥95%

Synonyms

M-2；2-((Methylthio)methyl)-4-oxo-4-(p-tolyl)butanoic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

Information

S-methyl-KE-298 (M-2) is an active KE-298 metabolite. KE-298 inhibits matrix metalloproteinase (MMP-1) production from rheumatoid arthritis (RA) synovial cells.

Specifications

Sinonimi

M-2；2-((Methylthio)methyl)-4-oxo-4-(p-tolyl)butanoic acid

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥95%

Nomi e identificatori

Pubchem Sid

528766997

Sorrisi canonici

CC1=CC=C(C=C1)C(=O)CC(CSC)C(=O)O

IUPAC Name

4-(4-methylphenyl)-2-(methylsulfanylmethyl)-4-oxobutanoic acid

InChIKey

WRIZBWMOURRWRW-UHFFFAOYSA-N

INCHI

1S/C13H16O3S/c1-9-3-5-10(6-4-9)12(14)7-11(8-17-2)13(15)16/h3-6,11H,7-8H2,1-2H3,(H,15,16)

Isomeri SMILES

CC1=CC=C(C=C1)C(=O)CC(CSC)C(=O)O

PubChem CID

10037864

Peso molecolare

252.33

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: Butyrophenones Gamma-keto acids and derivatives Benzoyl derivatives Aryl alkyl ketones Toluenes Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Aryl alkyl ketone - Gamma-keto acid - Toluene - Monocyclic benzene moiety - Benzenoid - Keto acid - Dialkylthioether - Carboxylic acid derivative - Carboxylic acid - Sulfenyl compound - Monocarboxylic acid or derivatives - Thioether - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Solubilità: Soluble in DMSO
• Peso molecolare: 252.330 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 252.082 Da
• Monoisotopic Mass: 252.082 Da
• Topological Polar Surface Area: 79.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 270.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1