Simufilam - ≥98% , CAS No.1224591-33-6

CAS: 1224591-33-6 Cat. No.: S1028327 Molecular Weight: 259.35 PubChem CID: 46195331

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Product Properties

• ALogP: 1.1

Names and Identifiers

• Canonical Smiles: CN1CCC2(CC1)NCC(=O)N2CC3=CC=CC=C3
• IUPAC Name: 4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one
• InChIKey: BSQPTZYKCAULBH-UHFFFAOYSA-N
• INCHI: 1S/C15H21N3O/c1-17-9-7-15(8-10-17)16-11-14(19)18(15)12-13-5-3-2-4-6-13/h2-6,16H,7-12H2,1H3
• Isomeric SMILES: CN1CCC2(CC1)NCC(=O)N2CC3=CC=CC=C3
• PubChem CID: 46195331
• Molecular Weight: 259.35

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 Imidazolidinones Benzene and substituted derivatives Tertiary carboxylic acid amides Trialkylamines Lactams Secondary amines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Azaspirodecane - Monocyclic benzene moiety - Benzenoid - Piperidine - Imidazolidinone - Tertiary carboxylic acid amide - Imidazolidine - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Lactam - Azacycle - Secondary amine - Carboxylic acid derivative - 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 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: 259.350 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 259.168 Da
• Monoisotopic Mass: 259.168 Da
• Topological Polar Surface Area: 35.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 330.000
• 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