1-(5-Bromo-3-fluoropyridin-2-yl)piperazine - ≥95% , CAS No.1141669-85-3

CAS: 1141669-85-3 Cat. No.: B179562 Molecular Weight: 260.1

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C2=C(C=C(C=N2)Br)F
• IUPAC Name: 1-(5-bromo-3-fluoropyridin-2-yl)piperazine
• InChIKey: UUCKXISMUUDBLO-UHFFFAOYSA-N
• INCHI: 1S/C9H11BrFN3/c10-7-5-8(11)9(13-6-7)14-3-1-12-2-4-14/h5-6,12H,1-4H2
• Isomeric SMILES: C1CN(CCN1)C2=C(C=C(C=N2)Br)F
• Molecular Weight: 260.1
• Reaxy-Rn: 46521120
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=46521120&ln=

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 Polyhalopyridines Dialkylarylamines Aminopyridines and derivatives Imidolactams Aryl fluorides Aryl bromides Heteroaromatic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Dialkylarylamine - Polyhalopyridine - Aminopyridine - Aryl bromide - Aryl fluoride - Aryl halide - Pyridine - Imidolactam - Heteroaromatic compound - Secondary aliphatic amine - Secondary amine - Azacycle - Organopnictogen compound - Amine - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen 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: 260.110 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 259.012 Da
• Monoisotopic Mass: 259.012 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 187.000
• 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