Azepan-4-amine - ≥98% , CAS No.108724-15-8

CAS: 108724-15-8 Cat. No.: A691043 Fórmula: C₆H₁₄N₂ Peso molecular: 114.18 PubChem CID: 4169161

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥98%

Nomes e identificadores

• Sorrisos canónicos: C1CC(CCNC1)N
• IUPAC Name: azepan-4-amine
• InChIKey: ZRNRPJNPCUSWGU-UHFFFAOYSA-N
• INCHI: 1S/C6H14N2/c7-6-2-1-4-8-5-3-6/h6,8H,1-5,7H2
• SMILES isoméricas: C1CC(CCNC1)N
• PubChem CID: 4169161
• Peso molecular: 114.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azepanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azepanes
• Alternative Parents: Dialkylamines Azacyclic compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Azepane - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aliphatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom.
• 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

Propriedades químicas e físicas

• Peso molecular: 114.190 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 114.116 Da
• Monoisotopic Mass: 114.116 Da
• Topological Polar Surface Area: 38.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 63.500
• 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