3-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one - ≥97% , CAS No.1272758-31-2

CAS: 1272758-31-2 Cat. No.: P1047093 Molecular Weight: 231.29 PubChem CID: 57415662

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CNCCC12C(=O)N(CN2)C3=CC=CC=C3
• IUPAC Name: 3-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• InChIKey: RZMAAQXNIHFKQU-UHFFFAOYSA-N
• INCHI: 1S/C13H17N3O/c17-12-13(6-8-14-9-7-13)15-10-16(12)11-4-2-1-3-5-11/h1-5,14-15H,6-10H2
• Isomeric SMILES: C1CNCCC12C(=O)N(CN2)C3=CC=CC=C3
• PubChem CID: 57415662
• Molecular Weight: 231.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylimidazolidines
• Alternative Parents: Azaspirodecane derivatives Alpha amino acids and derivatives Piperidines Imidazolidinones Benzene and substituted derivatives Tertiary carboxylic acid amides Tertiary amines Lactams Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylimidazolidine - Alpha-amino acid or derivatives - Azaspirodecane - Monocyclic benzene moiety - Benzenoid - Piperidine - Imidazolidinone - Tertiary carboxylic acid amide - Amino acid or derivatives - Tertiary amine - Carboxamide group - Lactam - Azacycle - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group.
• 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: 231.290 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 231.137 Da
• Monoisotopic Mass: 231.137 Da
• Topological Polar Surface Area: 44.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 293.000
• 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