Ethyl 5-chloro[1，2，4]triazolo[4，3-a]pyrimidine-7-carboxylate - ≥95% , CAS No.99951-90-3

CAS: 99951-90-3 Cat. No.: E728108 PubChem CID: 14850451

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=NC2=NN=CN2C(=C1)Cl
• IUPAC Name: ethyl 5-chloro-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate
• InChIKey: WHOZJESYNNZNSN-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClN4O2/c1-2-15-7(14)5-3-6(9)13-4-10-12-8(13)11-5/h3-4H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=NC2=NN=CN2C(=C1)Cl
• Alternate CAS: 99951-90-3
• PubChem CID: 14850451

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyrimidines
• Alternative Parents: Pyrimidinecarboxylic acids Halopyrimidines Aryl chlorides Triazoles Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrimidine-6-carboxylic acid - Pyrimidine-6-carboxylic acid or derivatives - Triazolopyrimidine - Halopyrimidine - Aryl halide - Pyrimidine - Aryl chloride - Azole - Heteroaromatic compound - 1,2,4-triazole - Triazole - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 226.620 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 226.026 Da
• Monoisotopic Mass: 226.026 Da
• Topological Polar Surface Area: 69.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 253.000
• 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