3-(Methylamino)pyridazine-4-carbonitrile - ≥97% , CAS No.1256268-95-7

CAS: 1256268-95-7 Cat. No.: P691404 Molecular Weight: 134.13 EC Number: 963-183-4 PubChem CID: 46848635

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CNC1=C(C=CN=N1)C#N
• IUPAC Name: 3-(methylamino)pyridazine-4-carbonitrile
• InChIKey: NPXVIGZKPHFKID-UHFFFAOYSA-N
• INCHI: 1S/C6H6N4/c1-8-6-5(4-7)2-3-9-10-6/h2-3H,1H3,(H,8,10)
• Isomeric SMILES: CNC1=C(C=CN=N1)C#N
• PubChem CID: 46848635
• Molecular Weight: 134.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminopyridazines
• Alternative Parents: Secondary alkylarylamines Imidolactams Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Secondary aliphatic/aromatic amine - Aminopyridazine - Imidolactam - Heteroaromatic compound - Azacycle - Secondary amine - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminopyridazines. These are organic compounds containing an amino group attached to a pyridazine ring.
• 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: 134.140 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 134.059 Da
• Monoisotopic Mass: 134.059 Da
• Topological Polar Surface Area: 61.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 147.000
• 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