5,7-diazaspiro[3.4]octane-6,8-dione

• ChemBase ID: 267627
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: N1C(=O)NC2(C1=O)CCC2
• Canonical SMILES: O=C1NC(=O)NC21CCC2
• InChI: InChI=1S/C6H8N2O2/c9-4-6(2-1-3-6)8-5(10)7-4/h1-3H2,(H2,7,8,9,10)
• InChIKey: ILOQJTLRHGYIOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-diazaspiro[3.4]octane-6,8-dione
• IUPAC Traditional name: 5,7-diazaspiro[3.4]octane-6,8-dione
• Synonyms: 5,7-diazaspiro[3.4]octane-6,8-dione

Database IDs

• MDL Number: MFCD09045753
• PubChem SID: 164323537
• PubChem CID: 242823

CALCULATED PROPERTIES

• Acid pKa: 10.177043
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.31194913
• LogD (pH = 7.4): -0.3126569
• Log P: -0.3119401
• Molar Refractivity: 32.8981 cm^3
• Polarizability: 12.846111 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): -0.818

Product Information

• Purity: 95%