ácido 5,5-dibromobarbitúrico - ≥97% , CAS No.511-67-1

CAS: 511-67-1 Cat. No.: D170691 Peso molecular: 285.88 Número EC: 208-131-7

GRADE & PURITY ≥97%

Synonyms

UNII-U99FBF9695 | 5,5-dibromo-1,3-diazinane-2,4,6-trione | BCP00158 | EINECS 208-131-7 | NSC 6206 | 5,5-Dibromo-pyrimidine-2,4,6-trione | A7562 | AS-31016 | 5,5-Dibromo-2,4,6(1H,3H,5H)-pyrimidinetrione | DTXSID20199107 | 5,5-Dibromobarbituric acid, 97% |

Storage

Temperatura ambiente

Shipped In

Normal

Descripción general

el ácido 5,5-dibromobarbitúrico se utilizó en la síntesis del sistema de pteridinas condensadas mediante condensación con 4,5-diamino-pirimidinas en presencia de piridina.

Specifications

Sinónimos

UNII-U99FBF9695 | 5, 5-dibromo-1, 3-diazinane-2, 4, 6-trione | BCP00158 | EINECS 208-131-7 | NSC 6206 | 5, 5-Dibromo-pyrimidine-2, 4, 6-trione | A7562 | AS-31016 | 5, 5-Dibromo-2, 4, 6(1H, 3H, 5H)-pyrimidinetrione | DTXSID20199107 | 5, 5-Dibromobarbituric acid, 97% |

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504756243
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756243
• Sonrisas canónicas: C1(=O)C(C(=O)NC(=O)N1)(Br)Br
• IUPAC Name: 5,5-dibromo-1,3-diazinane-2,4,6-trione
• InChIKey: AMATXUCYHHHHHB-UHFFFAOYSA-N
• INCHI: 1S/C4H2Br2N2O3/c5-4(6)1(9)7-3(11)8-2(4)10/h(H2,7,8,9,10,11)
• Isómeros SMILES: C1(=O)C(C(=O)NC(=O)N1)(Br)Br
• WGK Alemania: 3
• Peso molecular: 285.88
• Reaxy-Rn: 155508
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=155508&ln=

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 Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Barbiturate - N-acyl urea - Ureide - 1,3-diazinane - Dicarboximide - Carbonic acid derivative - Urea - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Organooxygen compound - Alkyl bromide - 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: 285.880 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 285.841 Da
• Monoisotopic Mass: 283.843 Da
• Topological Polar Surface Area: 75.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 228.000
• 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