5-Benzyl-5-azaspiro[2.4]heptane-4,7-dione - ≥98% , CAS No.129306-04-3

CAS: 129306-04-3 Cat. No.: B586918 Molecular Weight: 215.25

GRADE & PURITY ≥98%

Synonyms

5-(phenylmethyl)-5-azaspiro[2.4]heptane-4,7-dione | 5-benzyl-5-azaspiro[2.4]heptane-4,7-dione | AM85548 | MFCD22050713 | DTXSID40432200 | C13041 | INVMZALXDUDUFO-UHFFFAOYSA-N | FT-0732001 | 5-Azaspiro[2.4]heptane-4,7-dione, 5-(phenylmethyl)- | AKOS0274224

Storage

Store at 2-8°C,Protected from light,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

5-(phenylmethyl)-5-azaspiro[2.4]heptane-4, 7-dione | 5-benzyl-5-azaspiro[2.4]heptane-4, 7-dione | AM85548 | MFCD22050713 | DTXSID40432200 | C13041 | INVMZALXDUDUFO-UHFFFAOYSA-N | FT-0732001 | 5-Azaspiro[2.4]heptane-4, 7-dione, 5-(phenylmethyl)- | AKOS0274224

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC12C(=O)CN(C2=O)CC3=CC=CC=C3
• IUPAC Name: 5-benzyl-5-azaspiro[2.4]heptane-4,7-dione
• InChIKey: INVMZALXDUDUFO-UHFFFAOYSA-N
• INCHI: 1S/C13H13NO2/c15-11-9-14(12(16)13(11)6-7-13)8-10-4-2-1-3-5-10/h1-5H,6-9H2
• Isomeric SMILES: C1CC12C(=O)CN(C2=O)CC3=CC=CC=C3
• Molecular Weight: 215.25
• Reaxy-Rn: 7993680
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7993680&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Pyrrolidine-3-ones Pyrrolidine-2-ones N-alkylpyrrolidines Tertiary carboxylic acid amides Lactams Ketones Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - 3-pyrrolidone - N-alkylpyrrolidine - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Ketone - Lactam - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Sensitivity: Light sensitive
• Molecular Weight: 215.250 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 215.095 Da
• Monoisotopic Mass: 215.095 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 327.000
• 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