1，4-bis(4-nitrophenyl)piperazine - ≥95% , CAS No.16264-05-4

CAS: 16264-05-4 Cat. No.: B694894 Molecular Weight: 328.32 EC Number: 240-371-8 PubChem CID: 85353

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: 1,4-bis(4-nitrophenyl)piperazine
• InChIKey: VCZGAOMAWKGNEF-UHFFFAOYSA-N
• INCHI: 1S/C16H16N4O4/c21-19(22)15-5-1-13(2-6-15)17-9-11-18(12-10-17)14-3-7-16(8-4-14)20(23)24/h1-8H,9-12H2
• Isomeric SMILES: C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)[N+](=O)[O-]
• PubChem CID: 85353
• Molecular Weight: 328.32

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: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Nitrobenzenes Nitroaromatic compounds Dialkylarylamines Aniline and substituted anilines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Tertiary amine - Organic nitro compound - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxide - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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

• Molecular Weight: 328.320 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 328.117 Da
• Monoisotopic Mass: 328.117 Da
• Topological Polar Surface Area: 98.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 398.000
• 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