5-chloro-4-oxo-1H-pyrimidine-6-carboxylic acid - ≥97% , CAS No.914916-96-4

CAS: 914916-96-4 Cat. No.: C680134 Peso molecular: 174.54 Número EC: 193-407-9 PubChem CID: 135741780

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=NC(=C(C(=O)N1)Cl)C(=O)O
• IUPAC Name: 5-chloro-6-oxo-1H-pyrimidine-4-carboxylic acid
• InChIKey: KLEHPYDVJUJFRN-UHFFFAOYSA-N
• INCHI: 1S/C5H3ClN2O3/c6-2-3(5(10)11)7-1-8-4(2)9/h1H,(H,10,11)(H,7,8,9)
• Isómeros SMILES: C1=NC(=C(C(=O)N1)Cl)C(=O)O
• PubChem CID: 135741780
• Peso molecular: 174.54

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: Hydropyrimidine carboxylic acids and derivatives Pyrimidones Halopyrimidines Aryl chlorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydropyrimidine carboxylic acid derivative - Pyrimidine-6-carboxylic acid - Halopyrimidine - Pyrimidone - Aryl chloride - Aryl halide - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organooxygen 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: 174.540 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 173.983 Da
• Monoisotopic Mass: 173.983 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 281.000
• 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