4-(Biphenyl-4-yl)-2-chloroquinazoline - ≥97% , CAS No.1262866-93-2

CAS: 1262866-93-2 Cat. No.: B987618 PubChem CID: 87160724

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=NC4=CC=CC=C43)Cl
• IUPAC Name: 2-chloro-4-(4-phenylphenyl)quinazoline
• InChIKey: VSMPNDGQPFFGPG-UHFFFAOYSA-N
• INCHI: 1S/C20H13ClN2/c21-20-22-18-9-5-4-8-17(18)19(23-20)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H
• Isómeros SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=NC4=CC=CC=C43)Cl
• PubChem CID: 87160724

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Biphenyls and derivatives Quinazolines 2-halopyrimidines Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyrimidine - Biphenyl - Quinazoline - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 316.800 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 316.077 Da
• Monoisotopic Mass: 316.077 Da
• Topological Polar Surface Area: 25.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 374.000
• 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