4-(2-Aminopyrimidin-4-yl)benzoic acid - ≥95% , CAS No.216959-98-7

CAS: 216959-98-7 Cat. No.: A1056151 Peso molecular: 215.21 PubChem CID: 22628202

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=CC(=CC=C1C2=NC(=NC=C2)N)C(=O)O
• IUPAC Name: 4-(2-aminopyrimidin-4-yl)benzoic acid
• InChIKey: STTNRXJTCMXMSX-UHFFFAOYSA-N
• INCHI: 1S/C11H9N3O2/c12-11-13-6-5-9(14-11)7-1-3-8(4-2-7)10(15)16/h1-6H,(H,15,16)(H2,12,13,14)
• Isómeros SMILES: C1=CC(=CC=C1C2=NC(=NC=C2)N)C(=O)O
• PubChem CID: 22628202
• Peso molecular: 215.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Benzoic acids Benzoyl derivatives Aminopyrimidines and derivatives Heteroaromatic compounds Amino acids Carboxylic acids Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyrimidine - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Aminopyrimidine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Primary amine - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. 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

Propiedades químicas y físicas

• Peso molecular: 215.210 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 215.069 Da
• Monoisotopic Mass: 215.069 Da
• Topological Polar Surface Area: 89.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 252.000
• 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