1-Éthyl-1,3-diphénylurée - ≥95% , CAS No.64544-71-4

CAS: 64544-71-4 Cat. No.: E735937 Formule: C₁₅H₁₆N₂O Poids moléculaire: 240.3 Numéro CE: 264-940-5 PubChem CID: 98685

GRADE & PURITY ≥95%

Storage

A conserver à 2-8°C,Dessiccation

Shipped In

Glace humide

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

A conserver à 2-8°C,Dessiccation

Expédié en

Glace humide

Pureté

≥95%

Propriétés du produit

• ALogP: 2.1

Noms et identifiants

• Sourires canoniques: CCN(C1=CC=CC=C1)C(=O)NC2=CC=CC=C2
• IUPAC Name: 1-ethyl-1,3-diphenylurea
• InChIKey: NCPIMZDJJZLMCF-UHFFFAOYSA-N
• INCHI: 1S/C15H16N2O/c1-2-17(14-11-7-4-8-12-14)15(18)16-13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H,16,18)
• Isomères SMILES: CCN(C1=CC=CC=C1)C(=O)NC2=CC=CC=C2
• PubChem CID: 98685
• Poids moléculaire: 240.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Ureas Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylurea - Urea - Carbonic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea 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

Cibles associées (humaines)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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Cibles associées (non humaines)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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Plasmodium falciparum (966862 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 240.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 240.126 Da
• Monoisotopic Mass: 240.126 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 255.000
• 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