N-(2-ethoxybenzyl)-5-nitropyridin-2-amine - ≥97% , CAS No.878738-50-2

CAS: 878738-50-2 Cat. No.: N1006142 PubChem CID: 5200416

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCOC1=CC=CC=C1CNC2=NC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: N-[(2-ethoxyphenyl)methyl]-5-nitropyridin-2-amine
• InChIKey: RGAKUWBJVHFXJV-UHFFFAOYSA-N
• INCHI: 1S/C14H15N3O3/c1-2-20-13-6-4-3-5-11(13)9-15-14-8-7-12(10-16-14)17(18)19/h3-8,10H,2,9H2,1H3,(H,15,16)
• Isómeros SMILES: CCOC1=CC=CC=C1CNC2=NC=C(C=C2)[N+](=O)[O-]
• PubChem CID: 5200416

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-benzylaminopyridines
• Alternative Parents: Phenoxy compounds Phenol ethers Nitroaromatic compounds Aminopyridines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-benzylaminopyridine - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - Aminopyridine - Pyridine - Imidolactam - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organoheterocyclic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Ether - Organic nitrogen compound - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-benzylaminopyridines. These are aromatic compounds containing pyridine ring substituted at the 2-position by a benzylamine 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

Propiedades químicas y físicas

• Peso molecular: 273.290 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 273.111 Da
• Monoisotopic Mass: 273.111 Da
• Topological Polar Surface Area: 80.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 309.000
• 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