2-Pyridineacetonitrile - ≥98%(GC) , CAS No.2739-97-1

CAS: 2739-97-1 Cat. No.: P160781 Molecular Weight: 118.14 Beilstein Registry Number: 111215 EC Number: 220-364-6 PubChem CID: 75959

GRADE & PURITY ≥98%(GC)

Synonyms

2-(pyridin-2-yl)acetonitrile | 2-(pyridin-2-yl)-acetonitrile | DTXSID30181816 | 2-pyridylactonitrile | MFCD00006346 | 2-Pyridylacetonitrile, 99% | DS-1168 | 2-Pyridylacetonitrile | 230447L0GL | 2-pyridyl acetonitrile | 2-pyridin-2-ylacetonitrile | FG-0464

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

2-Pyridylacetonitrile undergoes coupling with aromatic diazonium salts to yield arylhydrazones. It also undergoes condensation with active malonic esters to yield 1-cyano-3-substituted 2-hydroxyquinolizin-4-ones. Acylation reaction of 2-pyridylacetonitrile with hot acetic anhydride has been reported.

2-Pyridineacetonitrile is a useful reagent for the organic synthesis and studies of pyridyl and dihydropyridyl analogs of meperidine and ketobemidone with their antinociceptive activities.

Specifications

Synonyms

2-(pyridin-2-yl)acetonitrile | 2-(pyridin-2-yl)-acetonitrile | DTXSID30181816 | 2-pyridylactonitrile | MFCD00006346 | 2-Pyridylacetonitrile, 99% | DS-1168 | 2-Pyridylacetonitrile | 230447L0GL | 2-pyridyl acetonitrile | 2-pyridin-2-ylacetonitrile | FG-0464

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488185192
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185192
• Canonical Smiles: C1=CC=NC(=C1)CC#N
• IUPAC Name: 2-pyridin-2-ylacetonitrile
• InChIKey: UKVQBONVSSLJBB-UHFFFAOYSA-N
• INCHI: 1S/C7H6N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4H2
• Isomeric SMILES: C1=CC=NC(=C1)CC#N
• WGK Germany: 3
• PubChem CID: 75959
• Molecular Weight: 118.14
• Beilstein: 111215
• Reaxy-Rn: 111215

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Miscible with water.
• Sensitivity: air sensitive; Light sensitive
• Refractive Index: 1.525(lit.)
• Flash Point(°F): 201.2 °F
• Flash Point(°C): 93°C
• Boil Point(°C): 76-77 °C/2 mmHg(lit.)
• Melt Point(°C): 23-25°C
• Molecular Weight: 118.140 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 118.053 Da
• Monoisotopic Mass: 118.053 Da
• Topological Polar Surface Area: 36.700 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 122.000
• 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

References

1. Chunping Ma, Jiyin He, Yancheng Wu, Junlang Li, Jiayi Chen, Yangfan Zhang, Jinpeng Mo, Haibo Xie, Zhenguo Chi, Yang Li, Yongcan Jin.  (2023)  Multistimuli-responsive fluorescence behaviours of aggregation-induced emission small-molecule and electrospun nanofibre films for acid–base vapour sensing.  LUMINESCENCE,  38  (10): (1720-1728).  [PMID:37462124] [10.1002/bio.4558]