7-Benzyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione - ≥97% , CAS No.28863-87-8

CAS: 28863-87-8 Cat. No.: B638192 Molecular Weight: 245.28 PubChem CID: 22359914

GRADE & PURITY ≥97%

Synonyms

MFCD13196848 | 7-Benzyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione | DTXSID20625198 | SY169990 | F1905-0066 | SCHEMBL9233227 | E88241 | EN300-27579 | STL301936 | Z240120066 | AKOS009122290 | PB48424 | 1,3,7-Triazaspiro[4.4]nonane-2,4-dione, 7-(phenylmethyl)-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD13196848 | 7-Benzyl-1, 3, 7-triazaspiro[4.4]nonane-2, 4-dione | DTXSID20625198 | SY169990 | F1905-0066 | SCHEMBL9233227 | E88241 | EN300-27579 | STL301936 | Z240120066 | AKOS009122290 | PB48424 | 1, 3, 7-Triazaspiro[4.4]nonane-2, 4-dione, 7-(phenylmethyl)-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CN(CC12C(=O)NC(=O)N2)CC3=CC=CC=C3
• IUPAC Name: 7-benzyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
• InChIKey: RZHBDUGHJGKVFY-UHFFFAOYSA-N
• INCHI: 1S/C13H15N3O2/c17-11-13(15-12(18)14-11)6-7-16(9-13)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,15,17,18)
• Isomeric SMILES: C1CN(CC12C(=O)NC(=O)N2)CC3=CC=CC=C3
• Alternate CAS: 28863-87-8
• PubChem CID: 22359914
• Molecular Weight: 245.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines
        • Level5 Imidazolidinones
          • Level6 Imidazolidinediones
            • Level7 Hydantoins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones
• Direct Parent: Hydantoins
• Alternative Parents: Alpha amino acids and derivatives Phenylmethylamines Benzylamines 5-monosubstituted hydantoins N-acyl ureas Aralkylamines N-alkylpyrrolidines Dicarboximides Trialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydantoin - Alpha-amino acid or derivatives - Benzylamine - Phenylmethylamine - 5-monosubstituted hydantoin - N-acyl urea - Aralkylamine - Ureide - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - Dicarboximide - Pyrrolidine - Tertiary amine - Urea - Tertiary aliphatic amine - Amino acid or derivatives - Carbonic acid derivative - Azacycle - Carboxylic acid derivative - Amine - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.
• 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: 245.280 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 245.116 Da
• Monoisotopic Mass: 245.116 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 365.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1