4-Chloro-5-nitroquinazoline - ≥95% , CAS No.75224-28-1

CAS: 75224-28-1 Cat. No.: C1046767 Fórmula: C₈H₄ClN₃O₂ Peso molecular: 209.59 PubChem CID: 20545315

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: C1=CC2=C(C(=C1)[N+](=O)[O-])C(=NC=N2)Cl
• IUPAC Name: 4-chloro-5-nitroquinazoline
• InChIKey: DLSCGOLGMJZMMZ-UHFFFAOYSA-N
• INCHI: 1S/C8H4ClN3O2/c9-8-7-5(10-4-11-8)2-1-3-6(7)12(13)14/h1-4H
• SMILES isoméricas: C1=CC2=C(C(=C1)[N+](=O)[O-])C(=NC=N2)Cl
• PubChem CID: 20545315
• Peso molecular: 209.59

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Nitroaromatic compounds Halopyrimidines Benzenoids Aryl chlorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Nitroaromatic compound - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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

Propriedades químicas e físicas

• Peso molecular: 209.590 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 208.999 Da
• Monoisotopic Mass: 208.999 Da
• Topological Polar Surface Area: 71.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 233.000
• 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