Tetrantoin - ≥95% , CAS No.52094-70-9

CAS: 52094-70-9 Cat. No.: T1063937 Summenformel: C₁₂H₁₂N₂O₂ Molekulargewicht: 216.240 EG-Nummer: 257-658-9

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: C1CC2(CC3=CC=CC=C31)C(=O)NC(=O)N2
• IUPAC Name: spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
• InChIKey: ZWYUGDUPLSGYSK-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2O2/c15-10-12(14-11(16)13-10)6-5-8-3-1-2-4-9(8)7-12/h1-4H,5-7H2,(H2,13,14,15,16)
• Molekulargewicht: 216.240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Azolidines
      • Subclass Imidazolidines
        • Ebene5 Imidazolidinones
          • Ebene6 Imidazolidinediones
            • Ebene7 Hydantoins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones
• Direct Parent: Hydantoins
• Alternative Parents: Tetralins Alpha amino acids and derivatives 5-monosubstituted hydantoins N-acyl ureas Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydantoin - Alpha-amino acid or derivatives - Tetralin - 5-monosubstituted hydantoin - N-acyl urea - Ureide - Benzenoid - Dicarboximide - Urea - Carbonic acid derivative - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 216.240 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 216.09 Da
• Monoisotopic Mass: 216.09 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 342.000
• 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