5-bromo-1H-pyrimidin-2-one;hydrobromide - ≥97% , CAS No.81590-30-9

CAS: 81590-30-9 Cat. No.: B634591 Molecular Weight: 255.91 PubChem CID: 12795533

GRADE & PURITY ≥97%

Synonyms

FT-0757139 | 5-Bromo-1H-pyrimidin-2-one HBr | 5-bromopyrimidin-2-one hydrobromide | SCHEMBL1938526 | 5-Bromopyrimidin-2(1H)-one hydrobromide | A864526 | EN300-6497360 | 5-Bromo-1,2-dihydropyrimidin-2-one hydrobromide | 5-bromo-1H-pyrimidin-2-one;hydrobrom

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

FT-0757139 | 5-Bromo-1H-pyrimidin-2-one HBr | 5-bromopyrimidin-2-one hydrobromide | SCHEMBL1938526 | 5-Bromopyrimidin-2(1H)-one hydrobromide | A864526 | EN300-6497360 | 5-Bromo-1, 2-dihydropyrimidin-2-one hydrobromide | 5-bromo-1H-pyrimidin-2-one;hydrobrom

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

• Canonical Smiles: C1=C(C=NC(=O)N1)Br.Br
• IUPAC Name: 5-bromo-1H-pyrimidin-2-one;hydrobromide
• InChIKey: YCVVNDGBAKEXQB-UHFFFAOYSA-N
• INCHI: 1S/C4H3BrN2O.BrH/c5-3-1-6-4(8)7-2-3;/h1-2H,(H,6,7,8);1H
• Isomeric SMILES: C1=C(C=NC(=O)N1)Br.Br
• Alternate CAS: 81590-30-9
• PubChem CID: 12795533
• Molecular Weight: 255.91

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Halopyrimidines
• Alternative Parents: Pyrimidones Hydropyrimidines Aryl bromides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Hydrobromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Halopyrimidine - Pyrimidone - Aryl bromide - Aryl halide - Hydropyrimidine - Heteroaromatic compound - Azacycle - Hydrobromide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 255.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 255.867 Da
• Monoisotopic Mass: 253.869 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 173.000
• 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: 2

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