5-Amino-2-(1-azepanyl)benzonitrile hydrochloride , CAS No.1349716-03-5

CAS: 1349716-03-5 Cat. No.: A1262701 Peso molecular: 251.76 PubChem CID: 53433824

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1CCCN(CC1)C2=C(C=C(C=C2)N)C#N.Cl
• IUPAC Name: 5-amino-2-(azepan-1-yl)benzonitrile;hydrochloride
• InChIKey: CKSOVKSGURQAEZ-UHFFFAOYSA-N
• INCHI: 1S/C13H17N3.ClH/c14-10-11-9-12(15)5-6-13(11)16-7-3-1-2-4-8-16;/h5-6,9H,1-4,7-8,15H2;1H
• Isómeros SMILES: C1CCCN(CC1)C2=C(C=C(C=C2)N)C#N.Cl
• PubChem CID: 53433824
• Peso molecular: 251.76

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Azepanes Nitriles Azacyclic compounds Primary amines Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzonitrile - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Azepane - Tertiary amine - Organoheterocyclic compound - Nitrile - Carbonitrile - Azacycle - Hydrochloride - Hydrocarbon derivative - Amine - Cyanide - Primary amine - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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: 251.750 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 251.119 Da
• Monoisotopic Mass: 251.119 Da
• Topological Polar Surface Area: 53.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 260.000
• 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: 2

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