6-bromo-N-(4-fluorophenyl)quinazolin-4-amine - ≥90% , CAS No.459418-63-4

CAS: 459418-63-4 Cat. No.: B1306188 Peso molecular: 318.15 Número EC: 123-250-3 PubChem CID: 709484

GRADE & PURITY ≥90%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1NC2=NC=NC3=C2C=C(C=C3)Br)F
• IUPAC Name: 6-bromo-N-(4-fluorophenyl)quinazolin-4-amine
• InChIKey: RRLMZETXQWPGIY-UHFFFAOYSA-N
• INCHI: 1S/C14H9BrFN3/c15-9-1-6-13-12(7-9)14(18-8-17-13)19-11-4-2-10(16)3-5-11/h1-8H,(H,17,18,19)
• Isómeros SMILES: C1=CC(=CC=C1NC2=NC=NC3=C2C=C(C=C3)Br)F
• PubChem CID: 709484
• Peso molecular: 318.15

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Aniline and substituted anilines Fluorobenzenes Aminopyrimidines and derivatives Imidolactams Aryl fluorides Aryl bromides Heteroaromatic compounds Secondary amines Azacyclic compounds Organopnictogen compounds Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Aniline or substituted anilines - Aminopyrimidine - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Secondary amine - Azacycle - Organofluoride - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 318.140 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 316.996 Da
• Monoisotopic Mass: 316.996 Da
• Topological Polar Surface Area: 37.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 296.000
• 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