Monomethyl fumarate-d3 - ≥98% , CAS No.1616345-41-5

CAS: 1616345-41-5 Cat. No.: M647338 Peso molecular: 133.12

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Monomethyl fumarate-d 3 is a deuterium labeled Monomethyl fumarate. Monomethyl fumarate is the primary metabolite of dimethyl fumarate.

Form:Solid

Specifications

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Monomethyl fumarate-d 3 is a deuterium labeled Monomethyl fumarate. Monomethyl fumarate is the primary metabolite of dimethyl fumarate.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C=CC(=O)O
• IUPAC Name: (E)-4-oxo-4-(trideuteriomethoxy)but-2-enoic acid
• InChIKey: NKHAVTQWNUWKEO-SMQGVBCRSA-N
• INCHI: 1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+/i1D3
• Isómeros SMILES: [2H]C([2H])([2H])OC(=O)/C=C/C(=O)O
• Peso molecular: 133.12
• Reaxy-Rn: 14198178
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14198178&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Unsaturated fatty acids Dicarboxylic acids and derivatives Methyl esters Enoate esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Unsaturated fatty acid - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

• Peso molecular: 133.120 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 133.045 Da
• Monoisotopic Mass: 133.045 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 147.000
• Isotope Atom Count: 3
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1