1,3-diazaspiro[4.6]undecane-2,4-dione

• ChemBase ID: 251051
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: N1C(=O)NC2(C1=O)CCCCCC2
• Canonical SMILES: O=C1NC(=O)NC21CCCCCC2
• InChI: InChI=1S/C9H14N2O2/c12-7-9(11-8(13)10-7)5-3-1-2-4-6-9/h1-6H2,(H2,10,11,12,13)
• InChIKey: DEXMKKYRTKSOCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diazaspiro[4.6]undecane-2,4-dione
• IUPAC Traditional name: 1,3-diazaspiro[4.6]undecane-2,4-dione
• Synonyms: 1,3-diazaspiro[4.6]undecane-2,4-dione

Database IDs

• CAS Number: 707-16-4
• MDL Number: MFCD00022405
• PubChem SID: 164306961
• PubChem CID: 229298

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 10.190001
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0217571
• LogD (pH = 7.4): 1.0210701
• Log P: 1.0217658
• Molar Refractivity: 46.7011 cm^3
• Polarizability: 18.313353 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 0.859

Product Information

• Purity: 95%