4-Quinazolinamine， 2-phenyl- - ≥95% , CAS No.1022-44-2

CAS: 1022-44-2 Cat. No.: Q769547 Molecular Weight: 221.2572

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)N
• InChIKey: AEEMTZOWFJHGNW-UHFFFAOYSA-N
• INCHI: 1S/C14H11N3/c15-13-11-8-4-5-9-12(11)16-14(17-13)10-6-2-1-3-7-10/h1-9H,(H2,15,16,17)
• Isomeric SMILES: C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)N
• Molecular Weight: 221.2572

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: Aminopyrimidines and derivatives Imidolactams Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Aminopyrimidine - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - 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

• Boil Point(°C): 329.4±30.0°C(Predicted)
• Melt Point(°C): 147-148 °C
• Molecular Weight: 221.260 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 221.095 Da
• Monoisotopic Mass: 221.095 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 250.000
• 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