2-phenyl-2,6-diazaspiro[3.3]heptan-1-one

• ChemBase ID: 65264
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: C12(CNC1)C(=O)N(C2)c1ccccc1
• Canonical SMILES: O=C1N(CC21CNC2)c1ccccc1
• InChI: InChI=1S/C11H12N2O/c14-10-11(6-12-7-11)8-13(10)9-4-2-1-3-5-9/h1-5,12H,6-8H2
• InChIKey: JGOYKNYAYFJVST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2,6-diazaspiro[3.3]heptan-1-one
• IUPAC Traditional name: 2-phenyl-2,6-diazaspiro[3.3]heptan-1-one
• Synonyms: 2-Phenyl-2,6-diazaspiro[3.3]heptan-1-one

Database IDs

• CAS Number: 960079-47-4
• MDL Number: MFCD13180714
• PubChem SID: 162031003
• PubChem CID: 66521755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7317894
• LogD (pH = 7.4): -1.4526685
• Log P: 0.39509794
• Molar Refractivity: 52.9729 cm^3
• Polarizability: 20.798851 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%