1,3-diazaspiro[4.4]nonane-2,4-dione

• ChemBase ID: 113352
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: N1C(=O)NC2(C1=O)CCCC2
• Canonical SMILES: O=C1NC(=O)NC21CCCC2
• InChI: InChI=1S/C7H10N2O2/c10-5-7(3-1-2-4-7)9-6(11)8-5/h1-4H2,(H2,8,9,10,11)
• InChIKey: JTTFXYHJDZZDQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diazaspiro[4.4]nonane-2,4-dione
• IUPAC Traditional name: 1,3-diazaspiro[4.4]nonane-2,4-dione
• Synonyms: 1,3-Diazaspiro[4.4]nonane-2,4-dione

Database IDs

• CAS Number: 699-51-4
• MDL Number: MFCD00022403
• PubChem SID: 162098025
• PubChem CID: 94745

CALCULATED PROPERTIES

• Acid pKa: 9.199076
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.13254271
• LogD (pH = 7.4): 0.12586364
• Log P: 0.13262855
• Molar Refractivity: 37.4991 cm^3
• Polarizability: 14.663719 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Partition Coefficient: 0.289
• Hydrophobicity(logP): -0.259

Product Information

• Purity: 95%; 95+%; 97%