Felbamate-d4 - ≥97% , CAS No.106817-52-1

CAS: 106817-52-1 Cat. No.: F649593 Molecular Weight: 242.26

GRADE & PURITY ≥97%

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Felbamate-d 4 (W-554-d4) is the deuterium labeled Felbamate. Felbamate (W-554) is a potent anticonvulsant whose clinical effect may be related to the inhibition of N-methyl-D-aspartate (NMDA).

In Vitro

Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

Felbamate-d 4 (W-554-d4) is the deuterium labeled Felbamate. Felbamate (W-554) is a potent anticonvulsant whose clinical effect may be related to the inhibition of N-methyl-D-aspartate (NMDA).

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N
• IUPAC Name: (3-carbamoyloxy-1,1,3,3-tetradeuterio-2-phenylpropyl) carbamate
• InChIKey: WKGXYQFOCVYPAC-KXGHAPEVSA-N
• INCHI: 1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)/i6D2,7D2
• Isomeric SMILES: [2H]C([2H])(C(C1=CC=CC=C1)C([2H])([2H])OC(=O)N)OC(=O)N
• Molecular Weight: 242.26
• Reaxy-Rn: 3345236
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3345236&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Carbamate esters Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Carbamic acid ester - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Molecular Weight: 242.260 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 242.12 Da
• Monoisotopic Mass: 242.12 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 246.000
• Isotope Atom Count: 4
• 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