N-[(2-chlorophenyl)methyl]-3-nitropyridin-2-amine - ≥90% , CAS No.339028-02-3

CAS: 339028-02-3 Cat. No.: N936134 Molecular Weight: 263.68 PubChem CID: 5221851

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)CNC2=C(C=CC=N2)[N+](=O)[O-])Cl
• IUPAC Name: N-[(2-chlorophenyl)methyl]-3-nitropyridin-2-amine
• InChIKey: SQDPVHRCUACLHP-UHFFFAOYSA-N
• INCHI: 1S/C12H10ClN3O2/c13-10-5-2-1-4-9(10)8-15-12-11(16(17)18)6-3-7-14-12/h1-7H,8H2,(H,14,15)
• Isomeric SMILES: C1=CC=C(C(=C1)CNC2=C(C=CC=N2)[N+](=O)[O-])Cl
• PubChem CID: 5221851
• Molecular Weight: 263.68

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 Chlorobenzenes Aminopyridines and derivatives Imidolactams Aryl chlorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organochlorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-benzylaminopyridine - Nitroaromatic compound - Aminopyridine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Imidolactam - Pyridine - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Azacycle - Organoheterocyclic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Amine - Organonitrogen compound - Organic salt - Organic zwitterion - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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: 263.680 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 263.046 Da
• Monoisotopic Mass: 263.046 Da
• Topological Polar Surface Area: 70.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 285.000
• 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