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

COA

Grade & Purity:

≥95%

Cas Number: 99951-90-3
PubChem CID: 14850451

In stock

Item Number

E728108

Grouped product items
SKU	Size	Availability	Price
E728108-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$406.90
E728108-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$556.90
E728108-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,614.90

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
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

Names and Identifiers

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

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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 Å²
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

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