1-oxa-3-azaspiro[4.5]decan-2-one

• ChemBase ID: 247771
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: C1(=O)OC2(CN1)CCCCC2
• Canonical SMILES: O=C1NCC2(O1)CCCCC2
• InChI: InChI=1S/C8H13NO2/c10-7-9-6-8(11-7)4-2-1-3-5-8/h1-6H2,(H,9,10)
• InChIKey: JSKHUKHPFPVCJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxa-3-azaspiro[4.5]decan-2-one
• IUPAC Traditional name: 1-oxa-3-azaspiro[4.5]decan-2-one
• Synonyms: 1-oxa-3-azaspiro[4.5]decan-2-one

Database IDs

• MDL Number: MFCD17170020
• PubChem SID: 164303681
• PubChem CID: 349043

CALCULATED PROPERTIES

• Acid pKa: 13.309512
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3641932
• LogD (pH = 7.4): 1.3641927
• Log P: 1.3641932
• Molar Refractivity: 39.921 cm^3
• Polarizability: 15.936687 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 1.229

Product Information

• Purity: 95%