2-Amino-3-nitro-6-(4-fluorobenzylamino)pyridine - ≥97% , CAS No.33400-49-6

CAS: 33400-49-6 Cat. No.: N134926 Molecular Weight: 262.24 EC Number: 251-498-3

GRADE & PURITY ≥97%

Synonyms

BCP12986 | DTXSID60187048 | 6-fluoro-3,4-dihydro-3-oxo-Pyrazinecarboxamide | N2-(4-Fluorobenzyl)-5-nitropyridine-2,6-diamine | SCHEMBL317861 | AU-065/43519158 | N6-((4-Fluorophenyl)methyl)-3-nitropyridine-2,6-diamine | 2-AMINO-3-NITRO-6-(4'-FLUORBENZYLAMI

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

2-Amino-6-[(4-fluorobenzyl)-amino]-3-nitropyridine is an intermediate in the preparation of Flupirtine metabolites.
An intermediate in the preparation of Flupirtine metabolites.

Specifications

Synonyms

BCP12986 | DTXSID60187048 | 6-fluoro-3, 4-dihydro-3-oxo-Pyrazinecarboxamide | N2-(4-Fluorobenzyl)-5-nitropyridine-2, 6-diamine | SCHEMBL317861 | AU-065/43519158 | N6-((4-Fluorophenyl)methyl)-3-nitropyridine-2, 6-diamine | 2-AMINO-3-NITRO-6-(4'-FLUORBENZYLAMI

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504756786
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756786
• Canonical Smiles: C1=CC(=CC=C1CNC2=NC(=C(C=C2)[N+](=O)[O-])N)F
• IUPAC Name: 6-N-[(4-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
• InChIKey: ZVCIIRBNNSUNCH-UHFFFAOYSA-N
• INCHI: 1S/C12H11FN4O2/c13-9-3-1-8(2-4-9)7-15-11-6-5-10(17(18)19)12(14)16-11/h1-6H,7H2,(H3,14,15,16)
• Isomeric SMILES: C1=CC(=CC=C1CNC2=NC(=C(C=C2)[N+](=O)[O-])N)F
• Molecular Weight: 262.24
• Reaxy-Rn: 6149811
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6149811&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-benzylaminopyridines
• Alternative Parents: Nitroaromatic compounds Secondary alkylarylamines Aminopyridines and derivatives Fluorobenzenes Aryl fluorides Imidolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organofluorides Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-benzylaminopyridine - Nitroaromatic compound - Aminopyridine - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl fluoride - Aryl halide - Pyridine - Imidolactam - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Secondary amine - Organic oxoazanium - Organic 1,3-dipolar compound - Organoheterocyclic compound - Amine - Organonitrogen compound - Organofluoride - Primary amine - Organohalogen compound - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 262.240 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 262.087 Da
• Monoisotopic Mass: 262.087 Da
• Topological Polar Surface Area: 96.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 305.000
• 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