7-Chlorothiazolo[5,4-d]pyrimidine - ≥95% , CAS No.13316-12-6

CAS: 13316-12-6 Cat. No.: C181210 Molecular Weight: 171.61 EC Number: 842-631-1

GRADE & PURITY ≥95%

Synonyms

7-chloro-[1,3]thiazolo[5,4-d]pyrimidine

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

7-chloro-[1, 3]thiazolo[5, 4-d]pyrimidine

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

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: C1=NC2=C(C(=N1)Cl)N=CS2
• IUPAC Name: 7-chloro-[1,3]thiazolo[5,4-d]pyrimidine
• InChIKey: HGYFXAHDBRHZGF-UHFFFAOYSA-N
• INCHI: 1S/C5H2ClN3S/c6-4-3-5(8-1-7-4)10-2-9-3/h1-2H
• Isomeric SMILES: C1=NC2=C(C(=N1)Cl)N=CS2
• Molecular Weight: 171.61
• Reaxy-Rn: 608610
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=608610&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class 1,3-thiazolo[5,4-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 1,3-thiazolo[5,4-d]pyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-thiazolo[5,4-d]pyrimidines
• Alternative Parents: Halopyrimidines Aryl chlorides Thiazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-thiazolo[5,4-d]pyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Thiazole - Azole - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-thiazolo[5,4-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a 1,3-thiazolo[5,4-d]pyrimidine ring system, which consists of a 1,3-thiazole ring fused to but not sharing a nitrogen atom with 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: 171.610 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 170.966 Da
• Monoisotopic Mass: 170.966 Da
• Topological Polar Surface Area: 66.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 134.000
• 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