Hydantoin, 5-(4-dimethylaminophenyl)- - ≥97% , CAS No.52094-63-0

CAS: 52094-63-0 Cat. No.: H1307554 Molecular Weight: 219.24

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN(C)C1=CC=C(C=C1)C2C(=O)NC(=O)N2
• IUPAC Name: 5-[4-(dimethylamino)phenyl]imidazolidine-2,4-dione
• InChIKey: HUOFPHFQDQGVOV-UHFFFAOYSA-N
• INCHI: 1S/C11H13N3O2/c1-14(2)8-5-3-7(4-6-8)9-10(15)13-11(16)12-9/h3-6,9H,1-2H3,(H2,12,13,15,16)
• Molecular Weight: 219.24

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones - Hydantoins
• Direct Parent: Phenylhydantoins
• Alternative Parents: Phenylimidazolidines Alpha amino acids and derivatives Dialkylarylamines Aniline and substituted anilines 5-monosubstituted hydantoins N-acyl ureas Dicarboximides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylhydantoin - Phenylimidazolidine - Alpha-amino acid or derivatives - Tertiary aliphatic/aromatic amine - 5-monosubstituted hydantoin - Dialkylarylamine - Aniline or substituted anilines - Ureide - N-acyl urea - Benzenoid - Monocyclic benzene moiety - Dicarboximide - Amino acid or derivatives - Urea - Tertiary amine - Carbonic acid derivative - Azacycle - Carboxylic acid derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 219.240 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 219.101 Da
• Monoisotopic Mass: 219.101 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 296.000
• 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