N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine - ≥97% , CAS No.162012-67-1

CAS: 162012-67-1 Cat. No.: N174629 Peso molecular: 336.681 Número EC: 808-276-1

GRADE & PURITY ≥97%

Synonyms

C3276 | N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazoline-4-amine | CJOJDNRJDBWZKM-UHFFFAOYSA-N | MFCD09998825 | 4-[(3-chloro-4-fluoro-phenyl)amino]-7-fluoro-6-nitro-quinazoline | 4-[(3-chloro-4-fluorophenyl)amino]-7-fluoro-6-nitroquinazoline | 4-QU

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

C3276 | N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazoline-4-amine | CJOJDNRJDBWZKM-UHFFFAOYSA-N | MFCD09998825 | 4-[(3-chloro-4-fluoro-phenyl)amino]-7-fluoro-6-nitro-quinazoline | 4-[(3-chloro-4-fluorophenyl)amino]-7-fluoro-6-nitroquinazoline | 4-QU

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488196761
• Sonrisas canónicas: C1=CC(=C(C=C1NC2=NC=NC3=CC(=C(C=C32)[N+](=O)[O-])F)Cl)F
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine
• InChIKey: CJOJDNRJDBWZKM-UHFFFAOYSA-N
• INCHI: 1S/C14H7ClF2N4O2/c15-9-3-7(1-2-10(9)16)20-14-8-4-13(21(22)23)11(17)5-12(8)18-6-19-14/h1-6H,(H,18,19,20)
• Isómeros SMILES: C1=CC(=C(C=C1NC2=NC=NC3=CC(=C(C=C32)[N+](=O)[O-])F)Cl)F
• Peso molecular: 336.681
• Reaxy-Rn: 8640356
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8640356&ln=

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 Nitroaromatic compounds Aminopyrimidines and derivatives Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Imidolactams Heteroaromatic compounds Secondary amines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic zwitterions Organofluorides Organic salts Organochlorides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Nitroaromatic compound - Aniline or substituted anilines - Aminopyrimidine - Chlorobenzene - Fluorobenzene - Halobenzene - Imidolactam - Benzenoid - Aryl fluoride - Aryl halide - Pyrimidine - Monocyclic benzene moiety - Aryl chloride - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxoazanium - Organic oxide - Organohalogen compound - Organochloride - Organofluoride - Amine - Organonitrogen compound - Organic nitrogen compound - Organic zwitterion - Organic salt - Organic oxygen compound - Hydrocarbon derivative - 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

• Sensibilidad: Air Sensitive,Heat Sensitive
• Punto de fusión (°C): 247 °C
• Peso molecular: 336.680 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 336.023 Da
• Monoisotopic Mass: 336.023 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 441.000
• 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