2-Amino-5-chloropyrimidine-4-carboxylic acid - ≥95% , CAS No.45867-11-6

CAS: 45867-11-6 Cat. No.: A695278 Número EC: 256-248-7 PubChem CID: 97412

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C(=NC(=N1)N)C(=O)O)Cl
• IUPAC Name: 2-amino-5-chloropyrimidine-4-carboxylic acid
• InChIKey: PDLZOTZLGNZOFS-UHFFFAOYSA-N
• INCHI: 1S/C5H4ClN3O2/c6-2-1-8-5(7)9-3(2)4(10)11/h1H,(H,10,11)(H2,7,8,9)
• Isómeros SMILES: C1=C(C(=NC(=N1)N)C(=O)O)Cl
• CAS alternativo: 45867-11-6
• PubChem CID: 97412
• Número NSC: 122006

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 Aminopyrimidines and derivatives Aryl chlorides Vinylogous halides Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine-6-carboxylic acid - Aminopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Heteroaromatic compound - Vinylogous halide - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - 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: 173.560 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 172.999 Da
• Monoisotopic Mass: 172.999 Da
• Topological Polar Surface Area: 89.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 166.000
• 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