1-(3-Methoxyphenyl)-4-(5-nitropyridin-2-yl)piperazine - ≥90% , CAS No.158399-79-2

CAS: 158399-79-2 Cat. No.: M1007194 Peso molecular: 314.34 PubChem CID: 2859765

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: COC1=CC=CC(=C1)N2CCN(CC2)C3=NC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: 1-(3-methoxyphenyl)-4-(5-nitropyridin-2-yl)piperazine
• InChIKey: CAFRYYWOTKPYMX-UHFFFAOYSA-N
• INCHI: 1S/C16H18N4O3/c1-23-15-4-2-3-13(11-15)18-7-9-19(10-8-18)16-6-5-14(12-17-16)20(21)22/h2-6,11-12H,7-10H2,1H3
• Isómeros SMILES: COC1=CC=CC(=C1)N2CCN(CC2)C3=NC=C(C=C3)[N+](=O)[O-]
• PubChem CID: 2859765
• Peso molecular: 314.34

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 Aminophenyl ethers Methoxyanilines Phenoxy compounds Anisoles Nitroaromatic compounds Methoxybenzenes Dialkylarylamines Alkyl aryl ethers Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Pyridinylpiperazine - Phenylpiperazine - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Tertiary aliphatic/aromatic amine - Phenol ether - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Alkyl aryl ether - Aminopyridine - Monocyclic benzene moiety - Benzenoid - Pyridine - Imidolactam - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Tertiary amine - Ether - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - 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: 314.340 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 314.138 Da
• Monoisotopic Mass: 314.138 Da
• Topological Polar Surface Area: 74.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 395.000
• 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