Benzenamine, 4-(1-phthalazinyloxy)- - ≥98% , CAS No.149365-40-2

CAS: 149365-40-2 Cat. No.: B1310051 EC Number: 192-797-8 PubChem CID: 6410689

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: C1=CC=C2C(=C1)C=NN=C2OC3=CC=C(C=C3)N
• IUPAC Name: 4-phthalazin-1-yloxyaniline
• InChIKey: PJIGFAISFSRPCH-UHFFFAOYSA-N
• INCHI: 1S/C14H11N3O/c15-11-5-7-12(8-6-11)18-14-13-4-2-1-3-10(13)9-16-17-14/h1-9H,15H2
• Isomeric SMILES: C1=CC=C2C(=C1)C=NN=C2OC3=CC=C(C=C3)N
• Alternate CAS: 149365-40-2
• PubChem CID: 6410689

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Phthalazines
          • Level6 Phthalazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Phthalazines
• Direct Parent: Phthalazinones
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Aniline and substituted anilines Pyridazines and derivatives Heteroaromatic compounds Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - Phthalazinone - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Pyridazine - Heteroaromatic compound - Ether - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalazinones. These are compounds containing a phthalazine bearing a ketone 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: 237.260 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 237.09 Da
• Monoisotopic Mass: 237.09 Da
• Topological Polar Surface Area: 61.000 Ų
• Heavy Atom Count: 18
• 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