(3-Bromopyridin-4-yl)methanamine dihydrochloride - ≥95% , CAS No.2059942-27-5

CAS: 2059942-27-5 Cat. No.: B1300412 EC Number: 862-070-6 PubChem CID: 119081459

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CN=CC(=C1CN)Br.Cl.Cl
• IUPAC Name: (3-bromopyridin-4-yl)methanamine;dihydrochloride
• InChIKey: NMZYXXLUZZJLIJ-UHFFFAOYSA-N
• INCHI: 1S/C6H7BrN2.2ClH/c7-6-4-9-2-1-5(6)3-8;;/h1-2,4H,3,8H2;2*1H
• Isomeric SMILES: C1=CN=CC(=C1CN)Br.Cl.Cl
• Alternate CAS: 2059942-27-5
• PubChem CID: 119081459

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: Heteroaromatic compounds Vinyl bromides Propargyl-type 1,3-dipolar organic compounds Bromoalkenes Azacyclic compounds Aldimines Organopnictogen compounds Organobromides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - Heteroaromatic compound - Azacycle - Bromoalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl bromide - Aldimine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Organobromide - Organohalogen compound - Primary aliphatic amine - Imine - 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: 259.959 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 257.933 Da
• Monoisotopic Mass: 257.933 Da
• Topological Polar Surface Area: 38.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 87.100
• 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: 3

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