2-oxa-7-azaspiro[4.4]nonan-8-one

• ChemBase ID: 237411
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: N1C(=O)CC2(C1)COCC2
• Canonical SMILES: O=C1NCC2(C1)COCC2
• InChI: InChI=1S/C7H11NO2/c9-6-3-7(4-8-6)1-2-10-5-7/h1-5H2,(H,8,9)
• InChIKey: WSEWYUJJLXPJPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxa-7-azaspiro[4.4]nonan-8-one
• IUPAC Traditional name: 2-oxa-7-azaspiro[4.4]nonan-8-one
• Synonyms: 2-oxa-7-azaspiro[4.4]nonan-8-one

Database IDs

• MDL Number: MFCD21691498
• PubChem SID: 164293321
• PubChem CID: 66106744

CALCULATED PROPERTIES

• Acid pKa: 14.458791
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.94781345
• LogD (pH = 7.4): -0.9478132
• Log P: -0.94781315
• Molar Refractivity: 35.9219 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: 63 - 65°C
• Hydrophobicity(logP): -0.948

Product Information

• Purity: 95%