4-CHLORO-6，7-DIMETHYLENEDIOXYQUINAZOLINE - ≥95% , CAS No.52791-05-6

CAS: 52791-05-6 Cat. No.: C769507 Molecular Weight: 222.63 PubChem CID: 18932867

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COC2=C(O1)C=C3C(=C2)N=CN=C3Cl
• IUPAC Name: 4-chloro-7,8-dihydro-[1,4]dioxino[2,3-g]quinazoline
• InChIKey: KOSFQWDAKWKNJM-UHFFFAOYSA-N
• INCHI: 1S/C10H7ClN2O2/c11-10-6-3-8-9(15-2-1-14-8)4-7(6)12-5-13-10/h3-5H,1-2H2
• Isomeric SMILES: C1COC2=C(O1)C=C3C(=C2)N=CN=C3Cl
• PubChem CID: 18932867
• Molecular Weight: 222.63

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: Benzo-1,4-dioxanes Halopyrimidines Alkyl aryl ethers Para dioxins Benzenoids Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Benzodioxane - Quinazoline - Alkyl aryl ether - Halopyrimidine - Aryl chloride - Aryl halide - Benzenoid - Pyrimidine - Para-dioxin - Heteroaromatic compound - Oxacycle - Ether - Azacycle - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organochloride - Organonitrogen compound - Organooxygen 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: 222.630 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 222.02 Da
• Monoisotopic Mass: 222.02 Da
• Topological Polar Surface Area: 44.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 241.000
• 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