1-(2-Ethoxy-phenyl)-pyrimidine-2,4,6-trione - ≥95% , CAS No.857584-58-8

CAS: 857584-58-8 Cat. No.: E1014229 Peso molecular: 248.230

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: CCOC1=CC=CC=C1N2C(=O)CC(=O)NC2=O
• IUPAC Name: 1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
• InChIKey: YMFBSELPKUMNJN-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2O4/c1-2-18-9-6-4-3-5-8(9)14-11(16)7-10(15)13-12(14)17/h3-6H,2,7H2,1H3,(H,13,15,17)
• Peso molecular: 248.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidones
          • Level6 Barbituric acid derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidones
• Direct Parent: Barbituric acid derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers N-acyl ureas Alkyl aryl ethers Diazinanes 1,3-dicarbonyl compounds Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Barbiturate - Phenoxy compound - Phenol ether - Alkyl aryl ether - N-acyl urea - Ureide - Monocyclic benzene moiety - 1,3-diazinane - Benzenoid - 1,3-dicarbonyl compound - Dicarboximide - Urea - Carbonic acid derivative - Carboxylic acid derivative - Ether - Azacycle - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as barbituric acid derivatives. These are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo 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

Propiedades químicas y físicas

• Peso molecular: 248.230 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 248.08 Da
• Monoisotopic Mass: 248.08 Da
• Topological Polar Surface Area: 75.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 369.000
• 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