N-[(4-methoxyphenyl)methyl]-3-nitropyridin-2-amine - ≥90% , CAS No.99944-06-6

CAS: 99944-06-6 Cat. No.: N1016196 Peso molecular: 259.260

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=C(C=CC=N2)[N+](=O)[O-]
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-3-nitropyridin-2-amine
• InChIKey: XVDHPQASEKWQQF-UHFFFAOYSA-N
• INCHI: 1S/C13H13N3O3/c1-19-11-6-4-10(5-7-11)9-15-13-12(16(17)18)3-2-8-14-13/h2-8H,9H2,1H3,(H,14,15)
• Peso molecular: 259.260

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 Anisoles Nitroaromatic compounds Methoxybenzenes Alkyl aryl ethers Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Amines Organic salts Organic zwitterions Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-benzylaminopyridine - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aminopyridine - Pyridine - Imidolactam - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic oxide - Organic zwitterion - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - 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: 259.260 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 259.096 Da
• Monoisotopic Mass: 259.096 Da
• Topological Polar Surface Area: 80.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 287.000
• 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