METHYL-D3 P-TOLUENESULFONATE CAS#: 7575-93-1; ChemWhat Code: 1011979
Identification
| Product Name | METHYL-D3 P-TOLUENESULFONATE |
| IUPAC Name | trideuteriomethyl 4-methylbenzenesulfonate |
| Molecular Structure |  |
| CAS Registry Number | 7575-93-1 |
| MDL Number | MFCD00069406 |
| Synonyms | methyl-d3 4-methylbenzenesulfonate, (2H3)methyl 4-methylbenzenesulfonate, 4-methylbenzenesulfonic acid (1,1,1-trideuteromethyl)ester, [2H3]methyl 4-methylbenzenesulfonate, 4-methylbenzenesulfonic acid [D3]methyl ester, [2H3]-methyl p-toluenesulfonate, p-Toluolsulfonsaeure-methylester |
| Molecular Formula | C8H7D3O3S |
| Molecular Weight | 189.247 |
| InChI | InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3/i2D3 |
| InChI Key | VUQUOGPMUUJORT-BMSJAHLVSA-N |
| Canonical SMILES | [2H]C([2H])([2H])OS(=O)(=O)c1ccc(cc1)C |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN107954918 | A N – deuterated methyl indole synthetic method of the compound (by machine translation) | 2018 |
| CN102675018 | Preparation deuterated diphenylurea (by machine translation) | 2018 |
| EP2548859 | PREPARATION METHODS OF METHYL-D3-AMINE AND SALTS THEREOF | 2013 |
| EP2548867 | METHOD FOR PREPARING DEUTERATED DIPHENYLUREA | 2013 |
| US2013/60044 | METHOD FOR PREPARING DEUTERATED DIPHENYLUREA | 2013 |
Physical Data
| Appearance | Colorless or slightly yellow liquid or white solid |
| Bouling Point | 82-84 °C(Press: 0.001 Torr) |
| Melting Point, °C |
| 27.8 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 117 | 1.87515 |
| 82-84 | 0.001 |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.5179 | 589 | 20 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz | Original Text (NMR Spectroscopy) |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 300 | |
| Chemical shifts, Spectrum | 2H | chloroform-d1 | 77 | |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 75 | |
| Chemical shifts | 1H | chloroform-d1 | 400 | 1H NMR(CDCl3, 400 MHz): δ3.20 (s, 3H), 7.71-7.75(m, 2H), 7.84-7.88(m, 2H) |
| Chemical shifts | 13C | [(2)H6]acetone | 100 | |
| Chemical shifts | CDCl3 | 300 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | sodium chloride |
| Bands | KBr |
| Description (Mass Spectrometry) |
| electrospray ionisation (ESI), spectrum |
| electrospray ionisation (ESI), spectrum |
| LCMS (Liquid chromatography mass spectrometry), ESI (Electrospray ionisation), Spectrum |
| spectrum, electron impact (EI) |
| METHYL-D3 P-TOLUENESULFONATE CAS#: 7575-93-1 LCMS -1 |  |
| METHYL-D3 P-TOLUENESULFONATE CAS#: 7575-93-1 LCMS-2 |  |
Route of Synthesis (ROS)
| Conditions | Yield |
| With sodium hydroxide In tetrahydrofuran; water at 0 – 20℃; | 94% |
| With sodium hydroxide In tetrahydrofuran; water at 0 – 20℃; | 94% |
| With sodium hydroxide In tetrahydrofuran; water at 0 – 20℃; for 5h; | 93% |
| With sodium hydroxide In tetrahydrofuran for 4h; | 91% |
| Stage #1: 1,1,1-trideuteromethanol With sodium hydroxide In tetrahydrofuran; water at 0 – 5℃; for 0.25h; Stage #2: p-toluenesulfonyl chloride In tetrahydrofuran; water at -5 – 20℃; for 10h; | 68% |
| With sodium hydride In tetrahydrofuran at 20℃; for 96h; | 48% |
| With sodium hydroxide In tetrahydrofuran; water at 0℃; for 4h; |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| Storage | Store at 2-8℃ for a long time, sealed and protected from light. |
| Market Price | USD 22/g |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 189.208 |
| logP | 1.021 |
| HBA | 3 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 51.75 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Used as Isotopic labeled. |
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Approved Manufacturers | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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