N-benzyl-N-methyl-5-nitropyridin-2-amine - ≥95% , CAS No.181114-66-9

CAS: 181114-66-9 Cat. No.: N984947 Peso molecular: 243.26 Número EC: 155-665-0 PubChem CID: 3821838

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CN(CC1=CC=CC=C1)C2=NC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: N-benzyl-N-methyl-5-nitropyridin-2-amine
• InChIKey: UDCCELHBERLWLW-UHFFFAOYSA-N
• INCHI: 1S/C13H13N3O2/c1-15(10-11-5-3-2-4-6-11)13-8-7-12(9-14-13)16(17)18/h2-9H,10H2,1H3
• Isómeros SMILES: CN(CC1=CC=CC=C1)C2=NC=C(C=C2)[N+](=O)[O-]
• PubChem CID: 3821838
• Peso molecular: 243.26

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: Nitroaromatic compounds Dialkylarylamines Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-benzylaminopyridine - Nitroaromatic compound - Dialkylarylamine - Aminopyridine - Pyridine - Imidolactam - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Azacycle - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Amine - Organic oxide - Hydrocarbon derivative - Organic salt - Organic nitrogen compound - Organonitrogen compound - Organic oxygen compound - Organic cation - 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: 243.260 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 243.101 Da
• Monoisotopic Mass: 243.101 Da
• Topological Polar Surface Area: 62.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 274.000
• 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