ethyl 6-chloro-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxylate - ≥97% , CAS No.75680-93-2

CAS: 75680-93-2 Cat. No.: E634492 Molecular Weight: 226.62 EC Number: 835-689-4 PubChem CID: 11287584

GRADE & PURITY ≥97%

Synonyms

ETHYL 6-CHLORO-[1,2,4]TRIAZOLO[4,3-A]PYRIDAZINE-3-CARBOXYLATE | PB38378 | MFCD11868226 | 1,2,4-Triazolo[4,3-b]pyridazine-3-carboxylic acid, 6-chloro-, ethyl ester | EN300-41970 | SCHEMBL1775497 | STK928183 | AKOS004912451 | AS-33778 | ethyl6-chloro-[1,2,4

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

ETHYL 6-CHLORO-[1, 2, 4]TRIAZOLO[4, 3-A]PYRIDAZINE-3-CARBOXYLATE | PB38378 | MFCD11868226 | 1, 2, 4-Triazolo[4, 3-b]pyridazine-3-carboxylic acid, 6-chloro-, ethyl ester | EN300-41970 | SCHEMBL1775497 | STK928183 | AKOS004912451 | AS-33778 | ethyl6-chloro-[1, 2, 4

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=NN=C2N1N=C(C=C2)Cl
• IUPAC Name: ethyl 6-chloro-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxylate
• InChIKey: ZDUBOXQUQKOFHJ-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClN4O2/c1-2-15-8(14)7-11-10-6-4-3-5(9)12-13(6)7/h3-4H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=NN=C2N1N=C(C=C2)Cl
• Alternate CAS: 75680-93-2
• PubChem CID: 11287584
• Molecular Weight: 226.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazolopyridazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazolopyridazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyridazines
• Alternative Parents: Pyridazines and derivatives 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: Triazolopyridazine - Aryl chloride - Aryl halide - Pyridazine - Azole - Heteroaromatic compound - 1,2,4-triazole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triazolopyridazines. These are polycyclic compounds containing a triazole fused to a pyridazine. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyridazine is a six-membered aromatic ring with two adjacent nitrogen atoms, and for carbon atoms.
• 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: 1.300
• 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