6-(piperazin-1-yl)pyridine-3-carbonitrile - ≥97% , CAS No.149554-29-0

CAS: 149554-29-0 Cat. No.: P355198 Molecular Weight: 188.23 EC Number: 673-113-1

GRADE & PURITY ≥97%

Synonyms

3-Pyridinecarbonitrile,6-(1-piperazinyl)- | GS0789 | Maybridge3_007438 | FT-0621308 | 6-piperazin-1-ylpyridine-3-carbonitrile | SCHEMBL231983 | 2-(piperazin-1-yl)-5-pyridinecarbonitrile | J-008600 | N-(5-cyano-2-pyridyl)piperazine | AKOS000149236 | D72681

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

3-Pyridinecarbonitrile, 6-(1-piperazinyl)- | GS0789 | Maybridge3_007438 | FT-0621308 | 6-piperazin-1-ylpyridine-3-carbonitrile | SCHEMBL231983 | 2-(piperazin-1-yl)-5-pyridinecarbonitrile | J-008600 | N-(5-cyano-2-pyridyl)piperazine | AKOS000149236 | D72681

Specifications & Purity

≥97%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488192872
• Canonical Smiles: C1CN(CCN1)C2=NC=C(C=C2)C#N
• IUPAC Name: 6-piperazin-1-ylpyridine-3-carbonitrile
• InChIKey: ZYNPMKJQFWNFMI-UHFFFAOYSA-N
• INCHI: 1S/C10H12N4/c11-7-9-1-2-10(13-8-9)14-5-3-12-4-6-14/h1-2,8,12H,3-6H2
• Isomeric SMILES: C1CN(CCN1)C2=NC=C(C=C2)C#N
• Molecular Weight: 188.23
• Reaxy-Rn: 787050
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=787050&ln=

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 3-pyridinecarbonitriles Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Nitriles Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - 3-pyridinecarbonitrile - Dialkylarylamine - Aminopyridine - Pyridine - Imidolactam - Heteroaromatic compound - Secondary aliphatic amine - Carbonitrile - Nitrile - Secondary amine - Azacycle - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - 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

• Sensitivity: Light sensitive
• Refractive Index: n20D1.61 (Predicted)
• Boil Point(°C): ~403.2° C at 760 mmHg (Predicted)
• Melt Point(°C): 76° C
• Molecular Weight: 188.230 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 188.106 Da
• Monoisotopic Mass: 188.106 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 226.000
• 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