2,4-Diamino-6-nitroquinazoline - ≥97% , CAS No.7154-34-9

CAS: 7154-34-9 Cat. No.: D1069002 Molecular Weight: 205.177 EC Number: 676-960-5 PubChem CID: 252163

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1[N+](=O)[O-])C(=NC(=N2)N)N
• IUPAC Name: 6-nitroquinazoline-2,4-diamine
• InChIKey: YZMJNZRTRWPJFY-UHFFFAOYSA-N
• INCHI: 1S/C8H7N5O2/c9-7-5-3-4(13(14)15)1-2-6(5)11-8(10)12-7/h1-3H,(H4,9,10,11,12)
• Isomeric SMILES: C1=CC2=C(C=C1[N+](=O)[O-])C(=NC(=N2)N)N
• PubChem CID: 252163
• Molecular Weight: 205.177

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: Nitroaromatic compounds Aminopyrimidines and derivatives Imidolactams Benzenoids Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Primary amines Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Nitroaromatic compound - Aminopyrimidine - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Amine - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Primary amine - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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

• Melt Point(°C): ＞360°C
• Molecular Weight: 205.170 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 205.06 Da
• Monoisotopic Mass: 205.06 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 256.000
• 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