3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 61656
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: C1(=O)N(CC2(O1)CCNCC2)c1ccccc1
• Canonical SMILES: O=C1OC2(CN1c1ccccc1)CCNCC2
• InChI: InChI=1S/C13H16N2O2/c16-12-15(11-4-2-1-3-5-11)10-13(17-12)6-8-14-9-7-13/h1-5,14H,6-10H2
• InChIKey: ZBIRMOGNCYIDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-Phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

Database IDs

• MDL Number: MFCD19982780
• PubChem SID: 162027397
• PubChem CID: 20286475

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1286356
• LogD (pH = 7.4): -1.4255393
• Log P: 1.0903153
• Molar Refractivity: 63.7375 cm^3
• Polarizability: 25.174232 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160 °C; 158-160°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%