tris(N,N-dimethylformamide); trihydroxy-1,3,5-triazinane-2,4,6-trione

• ChemBase ID: 142159
• Molecular Formular: C12H24N6O9
• Molecular Mass: 396.35376
• Monoisotopic Mass: 396.16047638
• SMILES: CN(C)C=O.CN(C)C=O.CN(C)C=O.c1(=O)n(c(=O)n(c(=O)n1O)O)O
• Canonical SMILES: O=c1n(O)c(=O)n(c(=O)n1O)O.O=CN(C)C.O=CN(C)C.O=CN(C)C
• InChI: InChI=1S/C3H3N3O6.3C3H7NO/c7-1-4(10)2(8)6(12)3(9)5(1)11;3*1-4(2)3-5/h10-12H;3*3H,1-2H3
• InChIKey: DKIYIVMSPNVYAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(N,N-dimethylformamide); trihydroxy-1,3,5-triazinane-2,4,6-trione
• IUPAC Traditional name: tris(dimethylformamide); trihydroxy-1,3,5-triazinane-2,4,6-trione
• Synonyms: N,N′,N″-Trihydroxyisocyanuric acid dimethylformamide complex; N,N′,N″-三羟基异氰基尿酸二甲基甲酰胺络合物

Database IDs

• CAS Number: 1173023-16-9
• MDL Number: MFCD06411334
• PubChem SID: 162236389; 24883266
• PubChem CID: 16217797

CALCULATED PROPERTIES

• Acid pKa: 4.646313
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.4346156
• LogD (pH = 7.4): -6.7525244
• Log P: -1.0443568
• Molar Refractivity: 30.0216 cm^3
• Polarizability: 11.785274 Å^3
• Polar Surface Area: 121.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-88 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 61-20/21-36
• Safety Statements: 53-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H312-H319-H332-H360
• GHS Precautionary statements: P201-P280-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H24N6O9

DETAILS

Sigma Aldrich - 643416

Packaging
5 g in glass bottle