2,4-Dichloro-7,8-dihydro-5h-s,s-di-oxoisothiopyrano[4,3-d]pyrimidine - ≥95% , CAS No.1187830-50-7

CAS: 1187830-50-7 Cat. No.: D179966 Molecular Weight: 253.1

GRADE & PURITY ≥95%

Synonyms

MFCD12963841 | DTXSID60718477 | 2,4-dichloro-5H,7H,8H-6$l^{6},1,3-[1$l^{6}]thiopyrano[4,3-d]pyrimidine-6,6-dione | SC1131 | 2,4-DICHLORO-7,8-DIHYDRO-5H-S,S-DI-OXO-ISOTHIOPYRANO[4,3-D]PYRIMIDINE | 2,4-Dichloro-7,8-dihydro-5H-S,S-di-oxoisothiopyrano[4,3-d]p

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD12963841 | DTXSID60718477 | 2, 4-dichloro-5H, 7H, 8H-6$l^{6}, 1, 3-[1$l^{6}]thiopyrano[4, 3-d]pyrimidine-6, 6-dione | SC1131 | 2, 4-DICHLORO-7, 8-DIHYDRO-5H-S, S-DI-OXO-ISOTHIOPYRANO[4, 3-D]PYRIMIDINE | 2, 4-Dichloro-7, 8-dihydro-5H-S, S-di-oxoisothiopyrano[4, 3-d]p

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CS(=O)(=O)CC2=C1N=C(N=C2Cl)Cl
• IUPAC Name: 2,4-dichloro-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine 6,6-dioxide
• InChIKey: AGJGXYNUEZKNJB-UHFFFAOYSA-N
• INCHI: 1S/C7H6Cl2N2O2S/c8-6-4-3-14(12,13)2-1-5(4)10-7(9)11-6/h1-3H2
• Isomeric SMILES: C1CS(=O)(=O)CC2=C1N=C(N=C2Cl)Cl
• Molecular Weight: 253.1
• Reaxy-Rn: 29274851
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29274851&ln=

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: 2-halopyrimidines Pyridines and derivatives Aryl chlorides Sulfones Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyranopyridine - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Pyridine - Heteroaromatic compound - Sulfone - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen 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: 253.110 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 251.953 Da
• Monoisotopic Mass: 251.953 Da
• Topological Polar Surface Area: 68.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 316.000
• 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