2-phenyl-1,3,8-Triazaspiro[4.5]dec-1-en-4-one - ≥98% , CAS No.635713-69-8

CAS: 635713-69-8 Cat. No.: P986279 Molecular Weight: 229.28 PubChem CID: 21102147

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CNCCC12C(=O)NC(=N2)C3=CC=CC=C3
• IUPAC Name: 2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• InChIKey: ZQAIBJWZGMSZSG-UHFFFAOYSA-N
• INCHI: 1S/C13H15N3O/c17-12-13(6-8-14-9-7-13)16-11(15-12)10-4-2-1-3-5-10/h1-5,14H,6-9H2,(H,15,16,17)
• Isomeric SMILES: C1CNCCC12C(=O)NC(=N2)C3=CC=CC=C3
• PubChem CID: 21102147
• Molecular Weight: 229.28

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 Imidazolinones Benzene and substituted derivatives Propargyl-type 1,3-dipolar organic compounds Dialkylamines Carboximidamides Carboxamidines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Azaspirodecane - Monocyclic benzene moiety - Imidazolinone - Piperidine - Benzenoid - 2-imidazoline - Amino acid or derivatives - Amidine - Carboxylic acid amidine - Carboxylic acid derivative - Secondary aliphatic amine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Carboximidamide - Amine - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Aromatic 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: 229.280 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 229.122 Da
• Monoisotopic Mass: 229.122 Da
• Topological Polar Surface Area: 53.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 339.000
• 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