2,5-Dioxa-8-aza-spiro[3.5]nonane oxalate - ≥95% , CAS No.1706458-74-3

CAS: 1706458-74-3 Cat. No.: D932384 Molecular Weight: 219.190

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COC2(CN1)COC2.C(=O)(C(=O)O)O
• IUPAC Name: 2,5-dioxa-8-azaspiro[3.5]nonane;oxalic acid
• InChIKey: WVQJYPJGFDIXNI-UHFFFAOYSA-N
• INCHI: 1S/C6H11NO2.C2H2O4/c1-2-9-6(3-7-1)4-8-5-6;3-1(4)2(5)6/h7H,1-5H2;(H,3,4)(H,5,6)
• Molecular Weight: 219.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholines
• Alternative Parents: Dicarboxylic acids and derivatives Oxetanes Oxacyclic compounds Dialkylamines Dialkyl ethers Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Dicarboxylic acid or derivatives - Morpholine - Oxetane - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Secondary aliphatic amine - Ether - Secondary amine - Azacycle - Oxacycle - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
• 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

Chemical and Physical Properties

• Molecular Weight: 219.190 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 219.074 Da
• Monoisotopic Mass: 219.074 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 183.000
• 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: 2

XLogP3