4-Chlorophthalazin-1-amine - ≥97% , CAS No.13580-86-4

CAS: 13580-86-4 Cat. No.: C682875 Molecular Weight: 179.61 EC Number: 884-913-7 PubChem CID: 6409800

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=NN=C2Cl)N
• IUPAC Name: 4-chlorophthalazin-1-amine
• InChIKey: IJYLJLPFNAQRLL-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClN3/c9-7-5-3-1-2-4-6(5)8(10)12-11-7/h1-4H,(H2,10,12)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=NN=C2Cl)N
• PubChem CID: 6409800
• Molecular Weight: 179.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalazines
• Alternative Parents: Aminopyridazines Imidolactams Benzenoids Aryl chlorides Heteroaromatic compounds Azacyclic compounds Primary amines Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazine - Aminopyridazine - Aryl chloride - Aryl halide - Pyridazine - Benzenoid - Imidolactam - Heteroaromatic compound - Azacycle - Primary amine - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalazines. These are compounds containing a phthalazine moiety, which consists of a benzene ring fused to a pyridazine, forming a 2,3-benzodiazine skeleton.
• 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

• Sensitivity: Moisture sensitive
• Molecular Weight: 179.600 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 179.025 Da
• Monoisotopic Mass: 179.025 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 164.000
• 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