tert-Butyl 2，3，6，7-tetrahydro-1H-azepine-1-carboxylate - ≥98% , CAS No.317336-73-5

CAS: 317336-73-5 Cat. No.: T727221 Peso molecular: 197.278 Número EC: 814-129-2 PubChem CID: 12969195

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCC=CCC1
• IUPAC Name: tert-butyl 2,3,6,7-tetrahydroazepine-1-carboxylate
• InChIKey: XUNAYZIHVQJKGX-UHFFFAOYSA-N
• INCHI: 1S/C11H19NO2/c1-11(2,3)14-10(13)12-8-6-4-5-7-9-12/h4-5H,6-9H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCC=CCC1
• PubChem CID: 12969195
• Peso molecular: 197.278

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azepines
• Alternative Parents: Carbamate esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Azepine - Carbamic acid ester - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon 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

Propiedades químicas y físicas

• Peso molecular: 197.270 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 197.142 Da
• Monoisotopic Mass: 197.142 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 218.000
• 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