4-(6-Chloro-(1,2,4)triazolo(4,3-b)pyridazin-3-yl)butanoic acid - ≥97% , CAS No.1146291-11-3

CAS: 1146291-11-3 Cat. No.: C1005310 EC Number: 842-857-0 PubChem CID: 39732413

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=NN2C1=NN=C2CCCC(=O)O)Cl
• IUPAC Name: 4-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanoic acid
• InChIKey: XARCPAXVULGGQA-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClN4O2/c10-6-4-5-8-12-11-7(14(8)13-6)2-1-3-9(15)16/h4-5H,1-3H2,(H,15,16)
• Isomeric SMILES: C1=CC(=NN2C1=NN=C2CCCC(=O)O)Cl
• Alternate CAS: 1146291-11-3
• PubChem CID: 39732413

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 Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyridazine - Aryl chloride - Aryl halide - Pyridazine - Azole - Heteroaromatic compound - 1,2,4-triazole - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - 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: 240.640 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 240.041 Da
• Monoisotopic Mass: 240.041 Da
• Topological Polar Surface Area: 80.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 266.000
• 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