6-fluoro-1H,2H,3H,5H-pyrrolo(1,2-a)quinazoline - ≥95% , CAS No.1376222-40-0

CAS: 1376222-40-0 Cat. No.: F1242630 Molecular Weight: 190.22 EC Number: 986-452-8

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC2=NCC3=C(N2C1)C=CC=C3F
• IUPAC Name: 6-fluoro-1,2,3,5-tetrahydropyrrolo[1,2-a]quinazoline
• InChIKey: HYLRITBJJQAEOP-UHFFFAOYSA-N
• INCHI: 1S/C11H11FN2/c12-9-3-1-4-10-8(9)7-13-11-5-2-6-14(10)11/h1,3-4H,2,5-7H2
• Molecular Weight: 190.22

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: Imidolactams Benzenoids Aryl fluorides Pyrrolidines Propargyl-type 1,3-dipolar organic compounds Carboxamidines Azacyclic compounds Organofluorides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Aryl fluoride - Aryl halide - Imidolactam - Benzenoid - Pyrrolidine - Organic 1,3-dipolar compound - Azacycle - Amidine - Carboxylic acid amidine - Propargyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - 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: 190.220 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 190.091 Da
• Monoisotopic Mass: 190.091 Da
• Topological Polar Surface Area: 15.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 264.000
• 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