5-PYRIMIDINEACETIC ACID, 4-CHLORO-2-(METHYLTHIO)-, ETHYL ESTER CAS#: 61727-34-2; ChemWhat Code: 928519
Identification
| Product Name | 5-PYRIMIDINEACETIC ACID, 4-CHLORO-2-(METHYLTHIO)-, ETHYL ESTER |
| IUPAC Name | ethyl 2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)acetate |
| Molecular Structure |  |
| CAS Registry Number | 61727-34-2 |
| EINECS Number | No data available |
| MDL Number | MFCD11977460 |
| Beilstein Registry Number | No data available |
| Synonyms | ethyl 2-(4-chloro-2-(methylthio)pyrimidin-5-yl)acetate |
| Molecular Formula | C9H11ClN2O2S |
| Molecular Weight | 246.714 |
| InChI | InChI=1S/C9H11ClN2O2S/c1-3-14-7(13)4-6-5-11-9(15-2)12-8(6)10/h5H,3-4H2,1-2H3 |
| InChI Key | NJCDAOMVXVONIU-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)Cc1cnc(nc1Cl)SC |
| Patent Information |
| No data available |
Physical Data
| Appearance | Orange to brown to dark red powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 38 – 39 | aq. ethanol |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 148 – 149 | 1 |
Spectra
| Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz | Original Text (NMR Spectroscopy) | Comment (NMR Spectroscopy) |
| 1H | chloroform-d1 | 400 | 1HNMR (400 MHz, CDCl3) δ: 8.32 (s, 1 H), 4.13 (q, J- 5.7 Hz, 2 H), 3.62 (s, 2 H), 2.52 (s, 3 H), 1.21 (t, J= 5.7, 3 H). | Signals given |
| Description (Mass Spectrometry) |
| spectrum |
| Spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With ammonia In ethanol at 60 – 70℃; under 11251.1 – 12001.2 Torr; for 48h; Autoclave; | 82% |
Safety and Hazards
| Pictogram(s) |   |
| Signal | Danger |
| GHS Hazard Statements | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, 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 | 290621 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 246.718 |
| logP | 1.442 |
| HBA | 4 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 77.38 |
| Rotatable Bond (RotB) | 5 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 5-PYRIMIDINEACETIC ACID, 4-CHLORO-2-(METHYLTHIO)-, ETHYL ESTER CAS#: 61727-34-2 used as basic raw materials; organic synthesis intermediates. |
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