Phenylamino-pyridin-2-yl-acetonitrile - ≥95% , CAS No.904813-98-5

CAS: 904813-98-5 Cat. No.: P1025773 Molecular Weight: 209.25 PubChem CID: 2771729

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)NC(C#N)C2=CC=CC=N2
• IUPAC Name: 2-anilino-2-pyridin-2-ylacetonitrile
• InChIKey: UCPRBCNEOGYFEY-UHFFFAOYSA-N
• INCHI: 1S/C13H11N3/c14-10-13(12-8-4-5-9-15-12)16-11-6-2-1-3-7-11/h1-9,13,16H
• Isomeric SMILES: C1=CC=C(C=C1)NC(C#N)C2=CC=CC=N2
• PubChem CID: 2771729
• Molecular Weight: 209.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Aralkylamines
          • Level6 Phenylalkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Aralkylamines
• Direct Parent: Phenylalkylamines
• Alternative Parents: Aniline and substituted anilines Secondary alkylarylamines Pyridines and derivatives Heteroaromatic compounds Alpha-aminonitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Alpha-aminonitrile - Organoheterocyclic compound - Secondary amine - Nitrile - Carbonitrile - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.
• 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: 209.250 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 209.095 Da
• Monoisotopic Mass: 209.095 Da
• Topological Polar Surface Area: 48.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 249.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1