Ethyl 5-bromo-1H-pyrazole-3-carboxylate CAS#: 1392208-46-6; ChemWhat Code: 1491101
Identification
| Product Name | Ethyl 5-bromo-1H-pyrazole-3-carboxylate CAS#: 1392208-46-6 |
| IUPAC Name | ethyl 5-bromo-1H-pyrazole-3-carboxylate |
| Molecular Structure |  |
| CAS Registry Number | 1392208-46-6 |
| EINECS Number | No data available |
| MDL Number | MFCD20275526 |
| Beilstein Registry Number | No data available |
| Synonyms | ethyl 5-bromo-1H-pyrazole-3-carboxylate |
| Molecular Formula | C6H7BrN2O2 |
| Molecular Weight | 219.038 |
| InChI | InChI=1S/C6H7BrN2O2/c1-2-11-6(10)4-3-5(7)9-8-4/h3H,2H2,1H3,(H,8,9) |
| InChI Key | WTWIBLHEPZYWRK-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)c1cc(Br)[nH]n1 |
| Patent Information |
| No data available |
Physical Data
| Appearance | Off White-to-white colour Solid |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
Spectra
| Description (Mass Spectrometry) |
| liquid chromatography mass spectrometry (LCMS), electrospray ionisation (ESI), spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With potassium carbonate In N,N-dimethyl-formamide at 90℃; | 75% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+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 | 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 | 219.038 |
| logP | 2.306 |
| HBA | 4 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 54.98 |
| Rotatable Bond (RotB) | 3 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Ethyl 5-bromo-1H-pyrazole-3-carboxylate CAS#: 1392208-46-6 used in pharmaceutical intermediates |
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Approved Manufacturers | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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