8-Benzyl-1,3,8-triazaspiro[4.5]decane-2,4-dione - ≥95% , CAS No.28936-94-9

CAS: 28936-94-9 Cat. No.: B695337 Molecular Weight: 259.31

GRADE & PURITY ≥95%

Synonyms

1,3,8-Triazaspiro[4.5]decane-2,4-dione, 8-(phenylmethyl)-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

1, 3, 8-Triazaspiro[4.5]decane-2, 4-dione, 8-(phenylmethyl)-

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCC12C(=O)NC(=O)N2)CC3=CC=CC=C3
• IUPAC Name: 8-benzyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• InChIKey: ISFXLJGTXHSNDU-UHFFFAOYSA-N
• INCHI: 1S/C14H17N3O2/c18-12-14(16-13(19)15-12)6-8-17(9-7-14)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,15,16,18,19)
• Isomeric SMILES: C1CN(CCC12C(=O)NC(=O)N2)CC3=CC=CC=C3
• Molecular Weight: 259.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Azaspirodecane derivatives Alpha amino acids and derivatives Phenylmethylamines Benzylamines 5-monosubstituted hydantoins N-acyl ureas Aralkylamines Dicarboximides Trialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Hydantoin - Alpha-amino acid or derivatives - Azaspirodecane - Phenylmethylamine - 5-monosubstituted hydantoin - Benzylamine - N-acyl urea - Ureide - Aralkylamine - Benzenoid - Imidazolidinone - Monocyclic benzene moiety - Imidazolidine - Dicarboximide - Urea - Tertiary aliphatic amine - Tertiary amine - Carbonic acid derivative - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring 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

• Melt Point(°C): 259-261°C
• Molecular Weight: 259.300 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 259.132 Da
• Monoisotopic Mass: 259.132 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 369.000
• 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: 1