5-Bromo-6-azauracil - ≥97% , CAS No.4956-05-2

CAS: 4956-05-2 Cat. No.: B134174 EC Number: 661-503-4

GRADE & PURITY ≥97%

Synonyms

A23418 | MFCD00154757 | Q27253603 | SY013841 | D07454 | FT-0601218 | F1207-0035 | 6-bromo-1,2,4-triazine-3,5-diol | SCHEMBL18287539 | 6-Bromo-[1,2,4]triazine-3,5-diol | EN300-08087 | 6-bromo-3,5-dioxo-(2H,4H)-1,2,4-triazine | BRD-A97730597-003-03-2 | 6-br

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

A23418 | MFCD00154757 | Q27253603 | SY013841 | D07454 | FT-0601218 | F1207-0035 | 6-bromo-1, 2, 4-triazine-3, 5-diol | SCHEMBL18287539 | 6-Bromo-[1, 2, 4]triazine-3, 5-diol | EN300-08087 | 6-bromo-3, 5-dioxo-(2H, 4H)-1, 2, 4-triazine | BRD-A97730597-003-03-2 | 6-br

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504757355
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757355
• Canonical Smiles: C1(=O)C(=NNC(=O)N1)Br
• IUPAC Name: 6-bromo-2H-1,2,4-triazine-3,5-dione
• InChIKey: VNTFEWXYAOATFA-UHFFFAOYSA-N
• INCHI: 1S/C3H2BrN3O2/c4-1-2(8)5-3(9)7-6-1/h(H2,5,7,8,9)
• Isomeric SMILES: C1(=O)C(=NNC(=O)N1)Br
• Reaxy-Rn: 135514
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=135514&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazines
      • Subclass 1,2,4-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: 1,2,4-triazines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,2,4-triazines
• Alternative Parents: Aryl bromides Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl bromide - Aryl halide - 1,2,4-triazine - Heteroaromatic compound - Lactam - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2,4-triazines. These are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 2, and 4.
• 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: 191.970 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 190.933 Da
• Monoisotopic Mass: 190.933 Da
• Topological Polar Surface Area: 70.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 199.000
• 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