1-(2,4-Dimethylphenyl)-4-(5-nitropyridin-2-yl)piperazine - ≥90% , CAS No.400088-99-5

CAS: 400088-99-5 Cat. No.: D1261554 Peso molecular: 312.37 PubChem CID: 3713602

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C=C1)N2CCN(CC2)C3=NC=C(C=C3)[N+](=O)[O-])C
• IUPAC Name: 1-(2,4-dimethylphenyl)-4-(5-nitropyridin-2-yl)piperazine
• InChIKey: HVXOAYNYVSNXGU-UHFFFAOYSA-N
• INCHI: 1S/C17H20N4O2/c1-13-3-5-16(14(2)11-13)19-7-9-20(10-8-19)17-6-4-15(12-18-17)21(22)23/h3-6,11-12H,7-10H2,1-2H3
• Isómeros SMILES: CC1=CC(=C(C=C1)N2CCN(CC2)C3=NC=C(C=C3)[N+](=O)[O-])C
• PubChem CID: 3713602
• Peso molecular: 312.37

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: Phenylpiperazines N-arylpiperazines m-Xylenes Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Organic salts Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - Pyridinylpiperazine - N-arylpiperazine - Nitroaromatic compound - M-xylene - Xylene - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Aminopyridine - Monocyclic benzene moiety - Pyridine - Imidolactam - Benzenoid - Heteroaromatic compound - C-nitro compound - Tertiary amine - Organic nitro compound - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organic oxygen compound - Organic salt - Organic cation - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 312.370 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 312.159 Da
• Monoisotopic Mass: 312.159 Da
• Topological Polar Surface Area: 65.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 406.000
• 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