2-[4-(2-Hydroxyethyl)piperazino]nicotinonitrile - ≥95% , CAS No.1017782-85-2

CAS: 1017782-85-2 Cat. No.: H1029467 Peso molecular: 232.28 PubChem CID: 25918928

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1CCO)C2=C(C=CC=N2)C#N
• IUPAC Name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
• InChIKey: PXVIXXKRIPFJGL-UHFFFAOYSA-N
• INCHI: 1S/C12H16N4O/c13-10-11-2-1-3-14-12(11)16-6-4-15(5-7-16)8-9-17/h1-3,17H,4-9H2
• Isómeros SMILES: C1CN(CCN1CCO)C2=C(C=CC=N2)C#N
• PubChem CID: 25918928
• Peso molecular: 232.28

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: N-arylpiperazines Dialkylarylamines 3-pyridinecarbonitriles N-alkylpiperazines Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Trialkylamines 1,2-aminoalcohols Nitriles Azacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - 3-pyridinecarbonitrile - Dialkylarylamine - Aminopyridine - N-alkylpiperazine - Pyridine - Imidolactam - Heteroaromatic compound - 1,2-aminoalcohol - Tertiary amine - Tertiary aliphatic amine - Nitrile - Carbonitrile - Alkanolamine - Azacycle - Alcohol - Cyanide - Organic oxygen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - 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: 232.280 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 232.132 Da
• Monoisotopic Mass: 232.132 Da
• Topological Polar Surface Area: 63.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 279.000
• 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