Octahydro-2H-Quinolizine-3-Carboxylic Acid Ethyl Ester - ≥98% , CAS No.76211-05-7

CAS: 76211-05-7 Cat. No.: O691506 Peso molecular: 211.3 PubChem CID: 12519345

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Propiedades del producto

• ALogP: 1.9

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1CCC2CCCCN2C1
• IUPAC Name: ethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-carboxylate
• InChIKey: ICWZXKPBSHGFEO-UHFFFAOYSA-N
• INCHI: 1S/C12H21NO2/c1-2-15-12(14)10-6-7-11-5-3-4-8-13(11)9-10/h10-11H,2-9H2,1H3
• Isómeros SMILES: CCOC(=O)C1CCC2CCCCN2C1
• PubChem CID: 12519345
• Peso molecular: 211.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolizines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolizines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolizines
• Alternative Parents: Quinolizidines Piperidinecarboxylic acids Trialkylamines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Quinolizidine - Quinolizine - Piperidinecarboxylic acid - Piperidine - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Carbonyl group - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinolizines. These are compounds containing a quinolizine moiety, which consists of two fused pyridine rings sharing a 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: 211.300 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 211.157 Da
• Monoisotopic Mass: 211.157 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 230.000
• 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