N-benzyl-3-chloropyridin-2-amine - ≥95% , CAS No.1042512-03-7

CAS: 1042512-03-7 Cat. No.: N1003922 Molecular Weight: 218.68 PubChem CID: 29299547

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CNC2=C(C=CC=N2)Cl
• IUPAC Name: N-benzyl-3-chloropyridin-2-amine
• InChIKey: MFZQCGYYWRVGRK-UHFFFAOYSA-N
• INCHI: 1S/C12H11ClN2/c13-11-7-4-8-14-12(11)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,14,15)
• Isomeric SMILES: C1=CC=C(C=C1)CNC2=C(C=CC=N2)Cl
• PubChem CID: 29299547
• Molecular Weight: 218.68

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: Aminopyridines and derivatives Imidolactams Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organochlorides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-benzylaminopyridine - Aminopyridine - Aryl chloride - Aryl halide - Pyridine - Imidolactam - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Amine - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - 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: 218.680 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 218.061 Da
• Monoisotopic Mass: 218.061 Da
• Topological Polar Surface Area: 24.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 180.000
• 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