5-Bromo-2-(methylsulfonyl)pyrimidine-4-carboxylic acid - ≥95% , CAS No.30321-94-9

CAS: 30321-94-9 Cat. No.: B192628 Peso molecular: 281.08 Número EC: 825-011-5

GRADE & PURITY ≥95%

Synonyms

4-Pyrimidinecarboxylic acid, 5-bromo-2-(methylsulfonyl)- | 5-Bromo-2-(methanesulfonyl)pyrimidine-4-carboxylic acid | 5-bromo-2-methylsulfonylpyrimidine-4-carboxylic acid | 2-Methylsulfonyl-5-bromopyrimidine-4-carboxylic acid | 5-Bromo-2-(methylsulfonyl)-4

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

4-Pyrimidinecarboxylic acid, 5-bromo-2-(methylsulfonyl)- | 5-Bromo-2-(methanesulfonyl)pyrimidine-4-carboxylic acid | 5-bromo-2-methylsulfonylpyrimidine-4-carboxylic acid | 2-Methylsulfonyl-5-bromopyrimidine-4-carboxylic acid | 5-Bromo-2-(methylsulfonyl)-4

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CS(=O)(=O)C1=NC=C(C(=N1)C(=O)O)Br
• IUPAC Name: 5-bromo-2-methylsulfonylpyrimidine-4-carboxylic acid
• InChIKey: UEYGRSDYBWXDKJ-UHFFFAOYSA-N
• INCHI: 1S/C6H5BrN2O4S/c1-14(12,13)6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)
• Isómeros SMILES: CS(=O)(=O)C1=NC=C(C(=N1)C(=O)O)Br
• Peso molecular: 281.08
• Reaxy-Rn: 915863
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=915863&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidinecarboxylic acids and derivatives
          • Level6 Pyrimidinecarboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidinecarboxylic acids and derivatives
• Direct Parent: Pyrimidinecarboxylic acids
• Alternative Parents: Halopyrimidines Aryl bromides Vinylogous halides Sulfones Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine-6-carboxylic acid - Halopyrimidine - Aryl bromide - Aryl halide - Heteroaromatic compound - Sulfone - Vinylogous halide - Sulfonyl - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.
• 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: 281.090 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 279.915 Da
• Monoisotopic Mass: 279.915 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 325.000
• 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