3-Chloro-6-methylpyridazine - ≥98% , CAS No.1121-79-5

CAS: 1121-79-5 Cat. No.: C122392 Molecular Weight: 128.56 Beilstein Registry Number: 108655 EC Number: 627-952-5

GRADE & PURITY ≥98%

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Application：

3-Chloro-6-methyl pyridazine can undergo nickel catalyzed cross coupling reaction with aromatic and heteroaromatic halides, to give the corresponding substituted aryl- and heteroaryl pyridazines.It can also be used in the synthesis of a p38MAP kinase inhibitor with therapeutic potential in the treatment of autoimmune and inflammatory diseases.

Specifications

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488188777
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188777
• Canonical Smiles: CC1=NN=C(C=C1)Cl
• IUPAC Name: 3-chloro-6-methylpyridazine
• InChIKey: PRORLQAJNJMGAR-UHFFFAOYSA-N
• INCHI: 1S/C5H5ClN2/c1-4-2-3-5(6)8-7-4/h2-3H,1H3
• Isomeric SMILES: CC1=NN=C(C=C1)Cl
• WGK Germany: 3
• Molecular Weight: 128.56
• Beilstein: 108655
• Reaxy-Rn: 108655
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=108655&ln=

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: Pyridazines and derivatives
• Alternative Parents: Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridazine - Aryl halide - Aryl chloride - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridazines and derivatives. These are compounds containing a pyridazine ring, which is a six-member aromatic ring containing two nitrogen atoms at positions 1 and 2, and four 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

• Solubility: Soluble in Methanol
• Sensitivity: Air Sensitive
• Melt Point(°C): 58-62°C
• Molecular Weight: 128.560 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 128.014 Da
• Monoisotopic Mass: 128.014 Da
• Topological Polar Surface Area: 25.800 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 76.800
• 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