Doxenitoin - ≥95% , CAS No.3254-93-1

CAS: 3254-93-1 Cat. No.: D1345429 Numéro CE: 221-851-6 PubChem CID: 18622

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: C1NC(=O)C(N1)(C2=CC=CC=C2)C3=CC=CC=C3
• IUPAC Name: 5,5-diphenylimidazolidin-4-one
• InChIKey: FEJIIZAOQRTGPC-UHFFFAOYSA-N
• INCHI: 1S/C15H14N2O/c18-14-15(17-11-16-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,17H,11H2,(H,16,18)
• Isomères SMILES: C1NC(=O)C(N1)(C2=CC=CC=C2)C3=CC=CC=C3
• CAS alternatif: 3254-93-1
• PubChem CID: 18622

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylimidazolidines Alpha amino acids and derivatives Imidazolidinones Secondary carboxylic acid amides Lactams Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Phenylimidazolidine - Alpha-amino acid or derivatives - Imidazolidinone - Imidazolidine - Amino acid or derivatives - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Secondary amine - Hydrocarbon derivative - Organic oxide - Amine - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 238.280 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 238.111 Da
• Monoisotopic Mass: 238.111 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 286.000
• Isotope Atom Count: 0
• 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