5-(Piperazin-1-yl)pyridazin-3(2H)-one - ≥98% , CAS No.159430-52-1

CAS: 159430-52-1 Cat. No.: P1299134 Molecular Weight: 180.21

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C2=CC(=O)NN=C2
• IUPAC Name: 4-piperazin-1-yl-1H-pyridazin-6-one
• InChIKey: VJNSHKQLJBJICT-UHFFFAOYSA-N
• INCHI: 1S/C8H12N4O/c13-8-5-7(6-10-11-8)12-3-1-9-2-4-12/h5-6,9H,1-4H2,(H,11,13)
• Molecular Weight: 180.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Dialkylarylamines Pyridazinones Aminopyridazines Vinylogous amides Heteroaromatic compounds Lactams Dialkylamines Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aminopyridazine - Pyridazinone - Pyridazine - Heteroaromatic compound - Vinylogous amide - Lactam - Tertiary amine - Secondary aliphatic amine - Secondary amine - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• 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: 180.210 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 180.101 Da
• Monoisotopic Mass: 180.101 Da
• Topological Polar Surface Area: 56.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 265.000
• 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