1,4-diazaspiro[4.5]decan-2-one

• ChemBase ID: 51018
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: N1C2(NCC1=O)CCCCC2
• Canonical SMILES: O=C1CNC2(N1)CCCCC2
• InChI: InChI=1S/C8H14N2O/c11-7-6-9-8(10-7)4-2-1-3-5-8/h9H,1-6H2,(H,10,11)
• InChIKey: FLZYHGIIDJMSJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 1,4-diazaspiro[4.5]decan-2-one
• Synonyms: 1,4-Diazaspiro[4.5]decan-2-one

Database IDs

• CAS Number: 19718-88-8
• MDL Number: MFCD14584836
• PubChem SID: 162055781
• PubChem CID: 13125039

CALCULATED PROPERTIES

• Acid pKa: 11.774575
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.008244781
• LogD (pH = 7.4): 0.3654476
• Log P: 0.37259892
• Molar Refractivity: 41.9379 cm^3
• Polarizability: 16.74643 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118 °C; 116-118°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%