1-(5-(tert-Butyl)isoxazol-3-yl)-3-(3-chlorophenyl)urea , CAS No.852670-31-6

CAS: 852670-31-6 Cat. No.: T1044454 Molecular Weight: 293.750

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC(=NO1)NC(=O)NC2=CC(=CC=C2)Cl
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3-chlorophenyl)urea
• InChIKey: KDJOYGGLYSBKOI-UHFFFAOYSA-N
• INCHI: 1S/C14H16ClN3O2/c1-14(2,3)11-8-12(18-20-11)17-13(19)16-10-6-4-5-9(15)7-10/h4-8H,1-3H3,(H2,16,17,18,19)
• Molecular Weight: 293.750

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Chlorobenzenes Imidolactams Aryl chlorides Isoxazoles Heteroaromatic compounds Ureas Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylurea - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Imidolactam - Azole - Heteroaromatic compound - Isoxazole - Urea - Oxacycle - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic 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

Chemical and Physical Properties

• Molecular Weight: 293.750 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 293.093 Da
• Monoisotopic Mass: 293.093 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 346.000
• 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