1-Methylbarbituric acid - ≥95% , CAS No.2565-47-1

CAS: 2565-47-1 Cat. No.: M694513 Fórmula: C₅H₆N₂O₃ Peso molecular: 142.11 Número EC: 219-894-0

CALIDAD & PUREZA ≥95%

Synonyms

1-Methylpyrimidine-2,4,6(1H,3H,5H)-trione | n-methylbarbituric acid | 1-Methyl barbituric acid | 1-Methylbarbituric acid | N-Methylbarbituric acid | 1-Methylpyrimidine-2,4,6(1H,3H,5H)-trione

Storage

Room temperature

Especificaciones

Sinónimos

1-Methylpyrimidine-2,4,6(1H,3H,5H)-trione | n-methylbarbituric acid | 1-Methyl barbituric acid | 1-Methylbarbituric acid | N-Methylbarbituric acid | 1-Methylpyrimidine-2,4,6(1H,3H,5H)-trione

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

Pubchem Sid

528754675

Sonrisas canónicas

CN1C(=O)CC(=O)NC1=O

IUPAC Name

1-methyl-1,3-diazinane-2,4,6-trione

InChIKey

DCGGMHIZEAHUJL-UHFFFAOYSA-N

INCHI

1S/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2H2,1H3,(H,6,8,10)

Isómeros SMILES

CN1C(=O)CC(=O)NC1=O

Peso molecular

142.11

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: N-acyl ureas Diazinanes 1,3-dicarbonyl compounds Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Barbiturate - N-acyl urea - Ureide - 1,3-diazinane - 1,3-dicarbonyl compound - Dicarboximide - Carbonic acid derivative - Urea - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Aliphatic 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: 142.110 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 142.038 Da
• Monoisotopic Mass: 142.038 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 211.000
• 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