N,N’,N”-trimethyl-1,3,5-triazine-2,4,6-triamine CAS#: 2827-46-5; ChemWhat Code: 220133
Identification
| Product Name | N,N’,N”-trimethyl-1,3,5-triazine-2,4,6-triamine |
| IUPAC Name | 2-N,4-N,6-N-trimethyl-1,3,5-triazine-2,4,6-triamine |
| Molecular Structure |  |
| CAS Registry Number | 2827-46-5 |
| EINECS Number | 220-588-4 |
| MDL Number | MFCD01715762 |
| Beilstein Registry Number | No data available |
| Synonyms | 2,4,6-tris(methylamino)-1,3,5-triazine2,4,6-Tris-(methylamino)-1,3,5-triazintrimethylmelamine |
| Molecular Formula | C6H12N6 |
| Molecular Weight | 168.2 |
| InChI | CNc1nc(NC)nc(NC)n1 |
| InChI Key | LGEXGKUJMFHVSY-UHFFFAOYSA-N |
| Canonical SMILES | CNc1nc(NC)nc(NC)n1 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2018/96011 | METHOD FOR ALKYLATING AN AMINO COMPOUND | 2018 |
| US2011/295001 | Method for Producing Triazine Carbamates Using Chloroformates | 2011 |
Physical Data
| Appearance | White to off-white powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | 1.8300 (estimate) |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 258 – 261 | |
| 132 | |
| 263 – 265 | |
| 133 | |
| 109 – 110 | CHCl3, cyclohexane |
| 178 |
| Boiling Point, °C |
| 310 – 320 |
| 360 |
| Density, g·cm-3 | Measurement Temperature, °C | Type (Density) |
| 1.363 | -68.16 | crystallographic |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 500 | |
| Chemical shifts | 13C | dimethylsulfoxide-d6 | 150 | |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 30 | 300 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 30 | 75 |
| Chemical shifts | 13C | tetradeuteriomethanol | 400 | |
| Chemical shifts | 1H | dimethylsulfoxide | 75 | |
| Chemical shifts | 1H | CDCl3 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | potassium bromide | |
| ATR (attenuated total reflectance), Bands | ||
| Bands | KBr | |
| Bands | ||
| Spectrum | KBr | 5000 – 625 cm**(-1) |
| Description (Mass Spectrometry) |
| electron impact (EI), spectrum |
| electrospray ionisation (ESI), spectrum |
| spectrum, electron impact (EI) |
| 3N,N’,N”-trimethyl-1,3,5-triazine-2,4,6-triamine CAS#: 2827-46-5 HPLC-MASS |  |
| Description (UV/VIS Spectroscopy) |
| Absorption maxima |
Route of Synthesis (ROS)
| Conditions | Yield |
| With potassium carbonate In water at 20 – 70℃; | 85% |
| With potassium carbonate In water 1.) heating, 5 min, 2.) room temperature, overnight; | 72% |
| With sodium hydrogencarbonate In ethanol; water at 25℃; for 24h; | 54% |
| With potassium carbonate In water |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 168.201 |
| logP | 0.021 |
| HBA | 6 |
| HBD | 3 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 74.76 |
| Rotatable Bond (RotB) | 3 |
| Matching Veber Rules | 2 |
| Bioactivity | |
| Pharmacological Data |
| 1 of 12 Comment (Pharmacological Data) | Bioactivities present |
| 2 of 12 | Bioactivities present |
| 3 of 12 | Bioactivities present |
| 4 of 12 | Bioactivities present |
| 5 of 12 | Bioactivities present |
| 6 of 12 | Bioactivities present |
| 7 of 12 | Bioactivities present |
| 8 of 12 | Bioactivities present |
| 9 of 12 | Bioactivities present |
| 10 of 12 | Bioactivities present |
| 11 of 12 Effect (Pharmacological Data) | cytotoxicity |
| Species or Test-System (Pharmacological Data) | promyelocytic leukemia HL-60 cells of human |
| Kind of Dosing (Pharmacological Data) | title comp. dissolved in DMSO and diluted with HBSS, pH 7.2 |
| Method (Pharmacological Data) | 37 deg C; incubated with title comp. for 30 min; irradiated with UVA at 1.25 and 2.5 J/cm2 (265 nm); solution replaced with RPMI-1640 medium with 10percent FBS; humidified 5percent CO2; 37 deg C; incubated for 72 h; cell viability determined by MTT assay |
| Further Details (Pharmacological Data) | control experiments carried out with UVA light or title comp. alone; GI50: conc. required to inhibit cell growth by 50percent; MTT: 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide |
| Type (Pharmacological Data) | GI50 |
| Value of Type (Pharmacological Data) | 10 μmol/l |
| Results | GI50: >10/10 μM at 1.25/2.5 J/cm2 (vs. no effect observed in controls experiments) |
| Use Pattern |
| Organic Synthesis Intermediate Used as an important intermediate for the synthesis of various triazine-based compounds and nitrogen-containing heterocyclic molecules. |
| Pharmaceutical Intermediate Serves as a building block in pharmaceutical research and development for the discovery and synthesis of novel bioactive compounds. |
| Agrochemical Intermediate Can be utilized in the development and synthesis of triazine-based pesticides and herbicides. |
| Resin and Polymer Materials Research Used in the development of specialty triazine resins, crosslinking agents, and functional polymer materials to enhance thermal stability and mechanical properties. |
| Research and Laboratory Reagent Widely employed in: Triazine chemistry research Coordination chemistry studies Nitrogen-containing functional materials development Catalyst and electronic material precursor research |
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| Warshel Chemical Ltd | http://www.warshel.com/ |
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Other Suppliers | |
| Watson International Limited | Visit Watson Official Website |
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