ethyl (3R,4R)-4-aminooxane-3-carboxylate - ≥98% , CAS No.503166-49-2

CAS: 503166-49-2 Cat. No.: E944050 Peso molecular: 173.210

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: CCOC(=O)[C@H]1COCC[C@H]1N
• IUPAC Name: ethyl (3R,4R)-4-aminooxane-3-carboxylate
• InChIKey: WMJOASBTWYDSDT-NKWVEPMBSA-N
• INCHI: 1S/C8H15NO3/c1-2-12-8(10)6-5-11-4-3-7(6)9/h6-7H,2-5,9H2,1H3/t6-,7+/m0/s1
• Peso molecular: 173.210

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Sugar acids and derivatives
          • Level6 Sugar amino acids and derivatives
            • Level7 Pyranoid amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Sugar acids and derivatives - Sugar amino acids and derivatives
• Direct Parent: Pyranoid amino acids and derivatives
• Alternative Parents: Beta amino acids and derivatives Oxanes Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyranoid amino acid - Beta amino acid or derivatives - Oxane - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Organonitrogen compound - Carbonyl group - Primary amine - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyranoid amino acids and derivatives. These are compounds containing a (hydro)pyran ring bearing unprotected amino and carboxylic acid functionalities.
• 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: 173.210 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 173.105 Da
• Monoisotopic Mass: 173.105 Da
• Topological Polar Surface Area: 61.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 160.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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