N~4~-(4-chlorophenyl)-5-nitro-2,4-pyrimidinediamine - ≥90% , CAS No.103030-49-5

CAS: 103030-49-5 Cat. No.: N928922 Peso molecular: 265.66 PubChem CID: 3305183

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1NC2=NC(=NC=C2[N+](=O)[O-])N)Cl
• IUPAC Name: 4-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
• InChIKey: LKDHFFKNMIHDEI-UHFFFAOYSA-N
• INCHI: 1S/C10H8ClN5O2/c11-6-1-3-7(4-2-6)14-9-8(16(17)18)5-13-10(12)15-9/h1-5H,(H3,12,13,14,15)
• Isómeros SMILES: C1=CC(=CC=C1NC2=NC(=NC=C2[N+](=O)[O-])N)Cl
• PubChem CID: 3305183
• Peso molecular: 265.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Clase Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Clase: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Aniline and substituted anilines Aminopyrimidines and derivatives Chlorobenzenes Aryl chlorides Imidolactams Heteroaromatic compounds Secondary amines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organochlorides Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Nitroaromatic compound - Aminopyrimidine - Chlorobenzene - Halobenzene - Aryl chloride - Imidolactam - Aryl halide - Benzenoid - Monocyclic benzene moiety - Pyrimidine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxoazanium - Organic oxygen compound - Organonitrogen compound - Organochloride - Primary amine - Organohalogen compound - Amine - Organic zwitterion - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
• 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: 265.650 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 265.037 Da
• Monoisotopic Mass: 265.037 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 292.000
• 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