1,3,7-triazaspiro[4.4]nonane-2,4-dione

• ChemBase ID: 259690
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: N1C(=O)NC2(C1=O)CCNC2
• Canonical SMILES: O=C1NC(=O)C2(N1)CNCC2
• InChI: InChI=1S/C6H9N3O2/c10-4-6(1-2-7-3-6)9-5(11)8-4/h7H,1-3H2,(H2,8,9,10,11)
• InChIKey: YRYCOOMEQSXVLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,7-triazaspiro[4.4]nonane-2,4-dione
• IUPAC Traditional name: 1,3,7-triazaspiro[4.4]nonane-2,4-dione
• Synonyms: 1,3,7-triazaspiro[4.4]nonane-2,4-dione

Database IDs

• MDL Number: MFCD16664967
• PubChem SID: 164315600
• PubChem CID: 18442718

CALCULATED PROPERTIES

• Acid pKa: 9.325775
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.857807
• LogD (pH = 7.4): -4.1665654
• Log P: -2.4918728
• Molar Refractivity: 36.3769 cm^3
• Polarizability: 14.372547 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): -2.089

Product Information

• Purity: 95%