4-chloro-2-(methylsulfanyl)quinazoline - ≥97% , CAS No.58803-74-0

CAS: 58803-74-0 Cat. No.: C679625 Molecular Weight: 210.68 PubChem CID: 11052932

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: CSC1=NC2=CC=CC=C2C(=N1)Cl
• IUPAC Name: 4-chloro-2-methylsulfanylquinazoline
• InChIKey: TUXSOCFQUJMNEG-UHFFFAOYSA-N
• INCHI: 1S/C9H7ClN2S/c1-13-9-11-7-5-3-2-4-6(7)8(10)12-9/h2-5H,1H3
• Isomeric SMILES: CSC1=NC2=CC=CC=C2C(=N1)Cl
• Alternate CAS: 58803-74-0
• PubChem CID: 11052932
• Molecular Weight: 210.68

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 Alkylarylthioethers Benzenoids Aryl chlorides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Aryl thioether - Halopyrimidine - Alkylarylthioether - Aryl chloride - Benzenoid - Pyrimidine - Aryl halide - Heteroaromatic compound - Azacycle - Sulfenyl compound - Thioether - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - 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: 210.680 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 210.002 Da
• Monoisotopic Mass: 210.002 Da
• Topological Polar Surface Area: 51.100 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