7,7,9,9-tetramethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 137048
• Molecular Formular: C11H19N3O2
• Molecular Mass: 225.28746
• Monoisotopic Mass: 225.14772686
• SMILES: CC1(CC2(CC(N1)(C)C)C(=O)NC(=O)N2)C
• Canonical SMILES: O=C1NC(=O)NC21CC(C)(C)NC(C2)(C)C
• InChI: InChI=1S/C11H19N3O2/c1-9(2)5-11(6-10(3,4)14-9)7(15)12-8(16)13-11/h14H,5-6H2,1-4H3,(H2,12,13,15,16)
• InChIKey: PNJCQCUNRRANAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7,9,9-tetramethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 7,7,9,9-tetramethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 7,7,9,9-Tetramethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione; 7,7,9,9-四甲基-1,3,8-三氮杂螺[4.5]癸烷-2,4-二酮

Database IDs

• CAS Number: 15871-54-2
• MDL Number: MFCD00134335
• PubChem SID: 162231313
• PubChem CID: 1268066

CALCULATED PROPERTIES

• Acid pKa: 9.464199
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.4155278
• LogD (pH = 7.4): -2.9593756
• Log P: -1.2631797
• Molar Refractivity: 59.3563 cm^3
• Polarizability: 23.504938 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H19N3O2