3-[1-(4-Chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid - ≥95% , CAS No.1173293-40-7

CAS: 1173293-40-7 Cat. No.: C976238 Peso molecular: 282.67 PubChem CID: 15581557

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1N2C(=O)C(NC2=O)CCC(=O)O)Cl
• IUPAC Name: 3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
• InChIKey: DNDZJFLKBPWFOG-UHFFFAOYSA-N
• INCHI: 1S/C12H11ClN2O4/c13-7-1-3-8(4-2-7)15-11(18)9(14-12(15)19)5-6-10(16)17/h1-4,9H,5-6H2,(H,14,19)(H,16,17)
• Isómeros SMILES: C1=CC(=CC=C1N2C(=O)C(NC2=O)CCC(=O)O)Cl
• PubChem CID: 15581557
• Peso molecular: 282.67

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 Chlorobenzenes Aryl chlorides Dicarboximides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylhydantoin - Phenylimidazolidine - Alpha-amino acid or derivatives - Chlorobenzene - Ureide - Halobenzene - N-acyl urea - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Dicarboximide - Urea - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organochloride - Organohalogen 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: 282.680 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 282.041 Da
• Monoisotopic Mass: 282.041 Da
• Topological Polar Surface Area: 86.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 393.000
• 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