1-(4-Fluorobenzyl)piperazine - ≥98% , CAS No.70931-28-1

CAS: 70931-28-1 Cat. No.: F186166 Molecular Weight: 194.25 EC Number: 627-365-4

GRADE & PURITY ≥98%

Synonyms

AK-968/13146342 | 4-fluorobenzylpiperazine | 4-fluorobenzyl-piperazine | 1-(Para-fluorobenzyl)piperazine | STK397843 | Para-fluoro bzp | EN300-110643 | 1-(4-fluorobenzyl) piperazine | OSM-S-446 | 1-((4-Fluorophenyl)methyl)piperazine | UNII-S99A94YLM2 | FS

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

AK-968/13146342 | 4-fluorobenzylpiperazine | 4-fluorobenzyl-piperazine | 1-(Para-fluorobenzyl)piperazine | STK397843 | Para-fluoro bzp | EN300-110643 | 1-(4-fluorobenzyl) piperazine | OSM-S-446 | 1-((4-Fluorophenyl)methyl)piperazine | UNII-S99A94YLM2 | FS

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488191488
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191488
• Canonical Smiles: C1CN(CCN1)CC2=CC=C(C=C2)F
• IUPAC Name: 1-[(4-fluorophenyl)methyl]piperazine
• InChIKey: OOSZCNKVJAVHJI-UHFFFAOYSA-N
• INCHI: 1S/C11H15FN2/c12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14/h1-4,13H,5-9H2
• Isomeric SMILES: C1CN(CCN1)CC2=CC=C(C=C2)F
• WGK Germany: 2
• Molecular Weight: 194.25
• Reaxy-Rn: 4182292
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4182292&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines N-alkylpiperazines Fluorobenzenes Aralkylamines Aryl fluorides Trialkylamines Dialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Fluorobenzene - Halobenzene - Aralkylamine - N-alkylpiperazine - Aryl fluoride - Aryl halide - 1,4-diazinane - Piperazine - Tertiary amine - Tertiary aliphatic amine - Azacycle - Secondary aliphatic amine - Secondary amine - Organoheterocyclic compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Melt Point(°C): 62 °C
• Molecular Weight: 194.250 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 194.122 Da
• Monoisotopic Mass: 194.122 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 161.000
• 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