1-(2-Fluorophenyl)-4-(5-nitro-2-pyridinyl)piperazine - ≥90% , CAS No.400088-93-9

CAS: 400088-93-9 Cat. No.: F1303009 Molecular Weight: 302.31 PubChem CID: 3591384

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=NC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3F
• IUPAC Name: 1-(2-fluorophenyl)-4-(5-nitropyridin-2-yl)piperazine
• InChIKey: NJUFZRYFHGSMRT-UHFFFAOYSA-N
• INCHI: 1S/C15H15FN4O2/c16-13-3-1-2-4-14(13)18-7-9-19(10-8-18)15-6-5-12(11-17-15)20(21)22/h1-6,11H,7-10H2
• Isomeric SMILES: C1CN(CCN1C2=NC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3F
• PubChem CID: 3591384
• Molecular Weight: 302.31

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 Phenylpiperazines Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds Fluorobenzenes Aminopyridines and derivatives Aryl fluorides Imidolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic salts Organofluorides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - Pyridinylpiperazine - N-arylpiperazine - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aminopyridine - Aryl halide - Monocyclic benzene moiety - Aryl fluoride - Pyridine - Benzenoid - Imidolactam - Heteroaromatic compound - Tertiary amine - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Hydrocarbon derivative - Organic salt - Organofluoride - Organohalogen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxide - Organic oxygen compound - Organic cation - 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: 302.300 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 302.118 Da
• Monoisotopic Mass: 302.118 Da
• Topological Polar Surface Area: 65.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 384.000
• 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