1-oxa-3-azaspiro[4.4]nonan-2-one

• ChemBase ID: 248085
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: C1(=O)OC2(CN1)CCCC2
• Canonical SMILES: O=C1NCC2(O1)CCCC2
• InChI: InChI=1S/C7H11NO2/c9-6-8-5-7(10-6)3-1-2-4-7/h1-5H2,(H,8,9)
• InChIKey: XFYDBKMBHLMEQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxa-3-azaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 1-oxa-3-azaspiro[4.4]nonan-2-one
• Synonyms: 1-oxa-3-azaspiro[4.4]nonan-2-one

Database IDs

• MDL Number: MFCD19217748
• PubChem SID: 164303995
• PubChem CID: 55286545

CALCULATED PROPERTIES

• Acid pKa: 13.200573
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9196245
• LogD (pH = 7.4): 0.9196239
• Log P: 0.9196245
• Molar Refractivity: 35.32 cm^3
• Polarizability: 14.107494 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.67

Product Information

• Purity: 95%