4-Hydroxymephenytoin-d3 - ≥98% , CAS No.1173022-56-4

CAS: 1173022-56-4 Cat. No.: H647546 Fórmula: C₁₂H₁₁D₃N₂O₃ Peso molecular: 237.27 PubChem CID: 45039459

GRADE & PURITY ≥98%

Synonyms

5-Ethyl-5-(4-hydroxyphenyl)-3-methyl-d3 hydantoin, 99 atom % D | 5-ethyl-5-(4-hydroxyphenyl)-3-(trideuteriomethyl)imidazolidine-2,4-dione | 5-Ethyl-5-(4-hydroxyphenyl)-3-(~2~H_3_)methylimidazolidine-2,4-dione | DTXSID90662015 | 4-HYDROXY MEPHENYTOIN-D3 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

4-Hydroxymephenytoin-d 3 is the deuterium labeled 4-Hydroxymephenytoin. 4-Hydroxymephenytoin is a metabolism of an antiepileptic agent mephenytoin, which is used as a CYP2C19 substrate.

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

Sinónimos

5-Ethyl-5-(4-hydroxyphenyl)-3-methyl-d3 hydantoin, 99 atom % D | 5-ethyl-5-(4-hydroxyphenyl)-3-(trideuteriomethyl)imidazolidine-2,4-dione | 5-Ethyl-5-(4-hydroxyphenyl)-3-(~2~H_3_)methylimidazolidine-2,4-dione | DTXSID90662015 | 4-HYDROXY MEPHENYTOIN-D3 |

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

4-Hydroxymephenytoin-d 3 is the deuterium labeled 4-Hydroxymephenytoin. 4-Hydroxymephenytoin is a metabolism of an antiepileptic agent mephenytoin, which is used as a CYP2C19 substrate.

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

CCC1(C(=O)N(C(=O)N1)C)C2=CC=C(C=C2)O

IUPAC Name

5-ethyl-5-(4-hydroxyphenyl)-3-(trideuteriomethyl)imidazolidine-2,4-dione

InChIKey

OQPLORUDZLXXPD-BMSJAHLVSA-N

INCHI

1S/C12H14N2O3/c1-3-12(8-4-6-9(15)7-5-8)10(16)14(2)11(17)13-12/h4-7,15H,3H2,1-2H3,(H,13,17)/i2D3

Isómeros SMILES

[2H]C([2H])([2H])N1C(=O)C(NC1=O)(CC)C2=CC=C(C=C2)O

PubChem CID

45039459

Peso molecular

237.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azolidines
      • Subclass Imidazolidines
        • Level5 Imidazolidinones
          • Level6 Imidazolidinediones
            • Level7 Hydantoins
              • Level8 Phenylhydantoins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones - Hydantoins
• Direct Parent: Phenylhydantoins
• Alternative Parents: Phenylimidazolidines Alpha amino acids and derivatives N-acyl ureas 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylhydantoin - Phenylimidazolidine - Alpha-amino acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - N-acyl urea - Phenol - Ureide - Monocyclic benzene moiety - Benzenoid - Dicarboximide - Carbonic acid derivative - Urea - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by 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

• Solubilidad: DMSO : 100 mg/mL (421.46 mM; Need ultrasonic)
• Peso molecular: 237.270 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 237.119 Da
• Monoisotopic Mass: 237.119 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 337.000
• Isotope Atom Count: 3
• 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