tert-Butyl octahydro-2,7-naphthyridine-2(1H)-carboxylate , CAS No.885270-18-8

CAS: 885270-18-8 Cat. No.: T1028419 Peso molecular: 240.340 Número EC: 817-354-4

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCC2CCNCC2C1
• IUPAC Name: tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridine-2-carboxylate
• InChIKey: XMNLSMUWYYKSRJ-UHFFFAOYSA-N
• INCHI: 1S/C13H24N2O2/c1-13(2,3)17-12(16)15-7-5-10-4-6-14-8-11(10)9-15/h10-11,14H,4-9H2,1-3H3
• Peso molecular: 240.340

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Naphthyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Naphthyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthyridine carboxylic acids and derivatives
• Alternative Parents: Piperidinecarboxylic acids Carbamate esters Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Naphthyridine carboxylic acid - Piperidinecarboxylic acid - Piperidine - Carbamic acid ester - Azacycle - Secondary amine - Secondary aliphatic amine - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Amine - Organopnictogen compound - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthyridine carboxylic acids and derivatives. These are compounds containing a naphthyridine moiety, where one of the ring atoms bears a carboxylic acid 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

Propiedades químicas y físicas

• Peso molecular: 240.340 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 240.184 Da
• Monoisotopic Mass: 240.184 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 286.000
• 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