1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 77090
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: N1CCC2(CC1)C(=O)NC(=O)N2
• Canonical SMILES: O=C1NC(=O)NC21CCNCC2
• InChI: InChI=1S/C7H11N3O2/c11-5-7(10-6(12)9-5)1-3-8-4-2-7/h8H,1-4H2,(H2,9,10,11,12)
• InChIKey: HRSWSISJJJDBOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1,3,8-Triaza-spiro[4.5]decane-2,4-dione; 2,4-Dioxo-1,3,8-triazaspiro[4.5]decane; 1,3,8-Triazaspiro[4.5]decane-2,4-dione

Database IDs

• CAS Number: 13625-39-3
• MDL Number: MFCD06660736
• PubChem SID: 162041964
• PubChem CID: 120989

CALCULATED PROPERTIES

• Acid pKa: 10.461102
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.7975125
• LogD (pH = 7.4): -4.098804
• Log P: -2.1271446
• Molar Refractivity: 41.2423 cm^3
• Polarizability: 16.191713 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 308 - 310°C; 328°C
• Partition Coefficient: -0.986
• Hydrophobicity(logP): -2.119

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 95+%