5,5-Dibromobarbituric acid - ≥97% , CAS No.511-67-1

CAS: 511-67-1 Cat. No.: D170691 Molecular Weight: 285.88 EC Number: 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

Room temperature

Shipped In

Normal

Overview

5,5-Dibromobarbituric acid was used in the synthesis of condensed pteridine system by undergoing condensation with 4,5-diamino-pyrimidines in the presence of pyridine.

Specifications

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% |

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504756243
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756243
• Canonical Smiles: 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)
• Isomeric SMILES: C1(=O)C(C(=O)NC(=O)N1)(Br)Br
• WGK Germany: 3
• Molecular Weight: 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
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidones
          • Level6 Barbituric acid derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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