5,6-Difluoroquinazolin-4(3H)-one - ≥97% , CAS No.933823-89-3

CAS: 933823-89-3 Cat. No.: D1324478 Molecular Weight: 182.13 PubChem CID: 135742322

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C2=C1N=CNC2=O)F)F
• IUPAC Name: 5,6-difluoro-3H-quinazolin-4-one
• InChIKey: BUIFTPNSQJFACF-UHFFFAOYSA-N
• INCHI: 1S/C8H4F2N2O/c9-4-1-2-5-6(7(4)10)8(13)12-3-11-5/h1-3H,(H,11,12,13)
• PubChem CID: 135742322
• Molecular Weight: 182.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Pyrimidones Benzenoids Aryl fluorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Pyrimidone - Aryl fluoride - Aryl halide - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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

• Molecular Weight: 182.130 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 182.029 Da
• Monoisotopic Mass: 182.029 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 257.000
• 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