6-(Bromomethyl)-4-chloroquinazoline - ≥95% , CAS No.153436-68-1

CAS: 153436-68-1 Cat. No.: C730318 Molecular Weight: 257.51 PubChem CID: 21941937

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1CBr)C(=NC=N2)Cl
• IUPAC Name: 6-(bromomethyl)-4-chloroquinazoline
• InChIKey: FUWFVMHHNPEPHD-UHFFFAOYSA-N
• INCHI: 1S/C9H6BrClN2/c10-4-6-1-2-8-7(3-6)9(11)13-5-12-8/h1-3,5H,4H2
• Isomeric SMILES: C1=CC2=C(C=C1CBr)C(=NC=N2)Cl
• PubChem CID: 21941937
• Molecular Weight: 257.51

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: Halopyrimidines Benzenoids Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Benzenoid - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organochloride - Organobromide - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Hydrocarbon derivative - Alkyl bromide - 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: 257.510 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 255.94 Da
• Monoisotopic Mass: 255.94 Da
• Topological Polar Surface Area: 25.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 179.000
• 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