ácido 2-fenilpirimidina-4-carboxílico - ≥97% , CAS No.16879-53-1

CAS: 16879-53-1 Cat. No.: P730122 Peso molecular: 200.19 Número EC: 876-717-5 PubChem CID: 21709141

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=NC=CC(=N2)C(=O)O
• IUPAC Name: 2-phenylpyrimidine-4-carboxylic acid
• InChIKey: RBPXFHFYDRRIJQ-UHFFFAOYSA-N
• INCHI: 1S/C11H8N2O2/c14-11(15)9-6-7-12-10(13-9)8-4-2-1-3-5-8/h1-7H,(H,14,15)
• Isómeros SMILES: C1=CC=C(C=C1)C2=NC=CC(=N2)C(=O)O
• PubChem CID: 21709141
• Peso molecular: 200.19

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: Benzene and substituted derivatives Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine-6-carboxylic acid - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen 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: 200.190 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 200.059 Da
• Monoisotopic Mass: 200.059 Da
• Topological Polar Surface Area: 63.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 227.000
• 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