4-Hydroxymephenytoin - ≥99% , CAS No.61837-65-8

CAS: 61837-65-8 Cat. No.: H768903 Peso molecular: 234.25 PubChem CID: 119507

GRADE & PURITY ≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

4-Hydroxymephenytoin is a metabolite of the antiepileptic drug mephenytoin; mephenytoin is a ligand for CYP2C19.

Specifications

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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

Pureza

≥99%

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-methylimidazolidine-2,4-dione
• InChIKey: OQPLORUDZLXXPD-UHFFFAOYSA-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)
• Isómeros SMILES: CCC1(C(=O)N(C(=O)N1)C)C2=CC=C(C=C2)O
• WGK Alemania: 3
• PubChem CID: 119507
• Peso molecular: 234.25

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

• Peso molecular: 234.250 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 234.1 Da
• Monoisotopic Mass: 234.1 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 337.000
• 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