1,3,8-Triazaspiro[4.5]decan-4-one dihydrochloride - ≥96% , CAS No.1187930-49-9

CAS: 1187930-49-9 Cat. No.: T1306368 Molecular Weight: 228.12

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1CNCCC12C(=O)NCN2.Cl.Cl
• IUPAC Name: 1,3,8-triazaspiro[4.5]decan-4-one;dihydrochloride
• InChIKey: IXESXILTNWVXGQ-UHFFFAOYSA-N
• INCHI: 1S/C7H13N3O.2ClH/c11-6-7(10-5-9-6)1-3-8-4-2-7;;/h8,10H,1-5H2,(H,9,11);2*1H
• Molecular Weight: 228.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azaspirodecane derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azaspirodecane derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azaspirodecane derivatives
• Alternative Parents: Alpha amino acids and derivatives Piperidines Imidazolidinones Secondary carboxylic acid amides Lactams Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Azaspirodecane - Imidazolidinone - Piperidine - Imidazolidine - Amino acid or derivatives - Carboxamide group - Lactam - Secondary carboxylic acid amide - Secondary aliphatic amine - Carboxylic acid derivative - Azacycle - Secondary amine - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrochloride - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least 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

Chemical and Physical Properties

• Molecular Weight: 228.120 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 227.059 Da
• Monoisotopic Mass: 227.059 Da
• Topological Polar Surface Area: 53.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 175.000
• 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: 3

XLogP3