1-(5-Bromopyridin-3-yl)piperazine - ≥96% , CAS No.412347-30-9

CAS: 412347-30-9 Cat. No.: P710372 Molecular Weight: 242.12 PubChem CID: 9856208

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C2=CC(=CN=C2)Br
• IUPAC Name: 1-(5-bromopyridin-3-yl)piperazine
• InChIKey: ACYRDEABHZRABW-UHFFFAOYSA-N
• INCHI: 1S/C9H12BrN3/c10-8-5-9(7-12-6-8)13-3-1-11-2-4-13/h5-7,11H,1-4H2
• Isomeric SMILES: C1CN(CCN1)C2=CC(=CN=C2)Br
• PubChem CID: 9856208
• Molecular Weight: 242.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Dialkylarylamines Aminopyridines and derivatives Aryl bromides Heteroaromatic compounds Dialkylamines Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aminopyridine - Pyridine - Aryl halide - Aryl bromide - Heteroaromatic compound - Tertiary amine - Secondary amine - Secondary aliphatic amine - Azacycle - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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: 242.120 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 241.021 Da
• Monoisotopic Mass: 241.021 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 159.000
• 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