4-benzyl-N-[(4-methoxyphenyl)methyl]phthalazin-1-amine - ≥90% , CAS No.338404-20-9

CAS: 338404-20-9 Cat. No.: B938484 Peso molecular: 355.400

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)CNC2=NN=C(C3=CC=CC=C32)CC4=CC=CC=C4
• IUPAC Name: 4-benzyl-N-[(4-methoxyphenyl)methyl]phthalazin-1-amine
• InChIKey: RJRBLBKDDWSION-UHFFFAOYSA-N
• INCHI: 1S/C23H21N3O/c1-27-19-13-11-18(12-14-19)16-24-23-21-10-6-5-9-20(21)22(25-26-23)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,24,26)
• Peso molecular: 355.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalazines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzylamines Anisoles Secondary alkylarylamines Aminopyridazines Alkyl aryl ethers Imidolactams Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazine - Phenoxy compound - Anisole - Benzylamine - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aminopyridazine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Pyridazine - Imidolactam - Benzenoid - Heteroaromatic compound - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 355.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 355.168 Da
• Monoisotopic Mass: 355.168 Da
• Topological Polar Surface Area: 47.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 431.000
• 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