2,4-Dichloro-7,8-dihydro-6H-thiopyrano[3,2-D]pyrimidine - ≥95% , CAS No.87466-23-7

CAS: 87466-23-7 Cat. No.: D1062782 Molecular Weight: 221.11 PubChem CID: 13307214

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC2=C(C(=NC(=N2)Cl)Cl)SC1
• IUPAC Name: 2,4-dichloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine
• InChIKey: HIKOVOQFJFSCLL-UHFFFAOYSA-N
• INCHI: 1S/C7H6Cl2N2S/c8-6-5-4(2-1-3-12-5)10-7(9)11-6/h1-3H2
• Isomeric SMILES: C1CC2=C(C(=NC(=N2)Cl)Cl)SC1
• PubChem CID: 13307214
• Molecular Weight: 221.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyranopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyranopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranopyridines
• Alternative Parents: Alkylarylthioethers 2-halopyrimidines Thiopyrans Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyranopyridine - Aryl thioether - 2-halopyrimidine - Halopyrimidine - Alkylarylthioether - Aryl chloride - Aryl halide - Thiopyran - Pyrimidine - Pyridine - Heteroaromatic compound - Azacycle - Thioether - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyranopyridines. These are polycyclic aromatic compounds containing a pyran ring fused to a pyridine 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: 221.110 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 219.963 Da
• Monoisotopic Mass: 219.963 Da
• Topological Polar Surface Area: 51.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• 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