5-chloro-N-cyclopropyl-3-fluoropyridin-2-amine , CAS No.1073588-50-7

CAS: 1073588-50-7 Cat. No.: C1361071 Molecular Weight: 186.61

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CC1NC2=C(C=C(C=N2)Cl)F
• IUPAC Name: 5-chloro-N-cyclopropyl-3-fluoropyridin-2-amine
• InChIKey: ZNSWHUTZWVSWSR-UHFFFAOYSA-N
• INCHI: 1S/C8H8ClFN2/c9-5-3-7(10)8(11-4-5)12-6-1-2-6/h3-4,6H,1-2H2,(H,11,12)
• Molecular Weight: 186.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Halopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Polyhalopyridines
• Alternative Parents: Secondary alkylarylamines Aminopyridines and derivatives Imidolactams Aryl fluorides Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - Aminopyridine - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl fluoride - Aryl halide - Imidolactam - Heteroaromatic compound - Secondary amine - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
• 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: 186.610 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 186.036 Da
• Monoisotopic Mass: 186.036 Da
• Topological Polar Surface Area: 24.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 163.000
• 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