4-Boc-4，8-diazabicyclo[5.2.0]nonane - ≥95% , CAS No.1253790-47-4

CAS: 1253790-47-4 Cat. No.: B734927 Peso molecular: 226.32 PubChem CID: 71432809

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: 1.3

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCC2CNC2CC1
• IUPAC Name: tert-butyl 4,8-diazabicyclo[5.2.0]nonane-4-carboxylate
• InChIKey: UAPBLNAOCMMCAZ-UHFFFAOYSA-N
• INCHI: 1S/C12H22N2O2/c1-12(2,3)16-11(15)14-6-4-9-8-13-10(9)5-7-14/h9-10,13H,4-8H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCC2CNC2CC1
• PubChem CID: 71432809
• Peso molecular: 226.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azepanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azepanes
• Alternative Parents: Carbamate esters Azetidines Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Azepane - Carbamic acid ester - Azetidine - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aliphatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 226.320 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 226.168 Da
• Monoisotopic Mass: 226.168 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 273.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1