4-Chloro-7-ethoxy-6-nitroquinazoline - ≥95% , CAS No.936954-10-8

CAS: 936954-10-8 Cat. No.: C954828 Molecular Weight: 253.640

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=C2C(=C1)N=CN=C2Cl)[N+](=O)[O-]
• IUPAC Name: 4-chloro-7-ethoxy-6-nitroquinazoline
• InChIKey: ZVWONSBQCPLTFB-UHFFFAOYSA-N
• INCHI: 1S/C10H8ClN3O3/c1-2-17-9-4-7-6(3-8(9)14(15)16)10(11)13-5-12-7/h3-5H,2H2,1H3
• Molecular Weight: 253.640

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Phenol ethers Nitroaromatic compounds Halopyrimidines Alkyl aryl ethers 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 - Phenol ether - Alkyl aryl ether - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Ether - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Organonitrogen compound - Organochloride - Organic oxide - Organohalogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 253.640 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 253.025 Da
• Monoisotopic Mass: 253.025 Da
• Topological Polar Surface Area: 80.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 286.000
• 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