8-azaspiro[4.5]decane-7,9-dione

• ChemBase ID: 108729
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: O=C1CC2(CCCC2)CC(=O)N1
• Canonical SMILES: O=C1NC(=O)CC2(C1)CCCC2
• InChI: InChI=1S/C9H13NO2/c11-7-5-9(3-1-2-4-9)6-8(12)10-7/h1-6H2,(H,10,11,12)
• InChIKey: YRTHJMQKDCXPAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-azaspiro[4.5]decane-7,9-dione
• IUPAC Traditional name: azaspirodecanedione
• Synonyms: β,β-TETRAMETHYLENEGLUTARIMIDE; 3,3-Tetramethyleneglutarimide; 1,1-cyclopentanediacetimide3,3-tetramethyleneglutarimide; Azaspirodecanedione; 8-Azaspiro[4.5]decane-7,9-dione; 1,1-Cyclopentanediacetimide; 3-Spirocyclopentaneglutarimide; NSC 400092; 4,4-Tetramethyleneglutarimide; 3,3-四亚甲基戊二酰亚胺

Database IDs

• CAS Number: 1075-89-4
• EC Number: 427-770-4
• MDL Number: MFCD00023871
• Beilstein Number: 383702
• PubChem SID: 162094683
• PubChem CID: 136843
• Chemspider ID: 120592
• Wikipedia Title: Azaspirodecanedione

CALCULATED PROPERTIES

• Acid pKa: 11.794908
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46357453
• LogD (pH = 7.4): 0.46355745
• Log P: 0.46357474
• Molar Refractivity: 43.3059 cm^3
• Polarizability: 17.157507 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 148-149°C; 153-156°C; 154°C

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25-51/53
• Safety Statements: 22-36-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS09
• GHS Hazard statements: H301-H411-H401
• GHS Precautionary statements: P260-P280F-P273-P309-P310

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05208529

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - T302880

Buspirone intermediate.

REFERENCES

• Tandon, M., et al.: Bioorg. Med. Chem. Lett.,14, 1709 (2004)
• Chen, K., et al.: J. Med. Chem., 52, 1370 (2004)
• Subunit of anxiolytic Buspirone. Has been used in the synthesis of new benzopyran derivatives as potential anxiolytic agents: J. Med. Chem., 37, 1779 (1994).