2-[4-(5-Nitro-2-pyridinyl)piperazino]-1-ethanol - ≥95% , CAS No.747354-44-5

CAS: 747354-44-5 Cat. No.: N1347189 Molecular Weight: 252.28 PubChem CID: 17609627

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCO)C2=NC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: 2-[4-(5-nitropyridin-2-yl)piperazin-1-yl]ethanol
• InChIKey: JNPCLGYWUHYNLR-UHFFFAOYSA-N
• INCHI: 1S/C11H16N4O3/c16-8-7-13-3-5-14(6-4-13)11-2-1-10(9-12-11)15(17)18/h1-2,9,16H,3-8H2
• Isomeric SMILES: C1CN(CCN1CCO)C2=NC=C(C=C2)[N+](=O)[O-]
• PubChem CID: 17609627
• Molecular Weight: 252.28

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 Dialkylarylamines Nitroaromatic compounds Aminopyridines and derivatives N-alkylpiperazines Imidolactams Heteroaromatic compounds 1,2-aminoalcohols Trialkylamines Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic salts Organic zwitterions Primary alcohols Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Nitroaromatic compound - Dialkylarylamine - Aminopyridine - N-alkylpiperazine - Pyridine - Imidolactam - Heteroaromatic compound - 1,2-aminoalcohol - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Alkanolamine - Azacycle - Organic oxygen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic salt - Alcohol - Organic oxide - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic zwitterion - 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: 252.270 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 252.122 Da
• Monoisotopic Mass: 252.122 Da
• Topological Polar Surface Area: 85.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 276.000
• 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