2-Propylimidazole CAS#: 50995-95-4; ChemWhat Code: 839207
Identification
| Product Name | 2-Propylimidazole |
| IUPAC Name | 2-propyl-1H-imidazole |
| Molecular Structure |  |
| CAS Registry Number | 50995-95-4 |
| EINECS Number | 256-902-1 |
| MDL Number | MFCD00059158 |
| Beilstein Registry Number | No data available |
| Synonyms | 2-propylimidazole2-n-propylimidazole2-propyl-1H-imidazole2-n-Propylimidazol2-propylimidazol |
| Molecular Formula | C6H10N2 |
| Molecular Weight | 110.15 |
| InChI | InChI=1S/C6H10N2/c1-2-3-6-7-4-5-8-6/h4-5H,2-3H2,1H3,(H,7,8) |
| InChI Key | MKBBSFGKFMQPPC-UHFFFAOYSA-N |
| Canonical SMILES | CCCc1[nH]ccn1 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2004/78754 | 5-PHENYLTHIAZOLE DERIVATIVES AND THEIR USE AS P13 KINASE INHIBITORS | 2004 |
| US4845234 | Salts of 2-m-propylimidazole | 1989 |
Physical Data
| Appearance | Off-white to yellow crystal |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C |
| 43 |
| 62 – 63 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 152 – 154 | 15 |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Stability constant of the complex with … | H2O | 24.9 | Co(NO3)2 |
| Stability constant of the complex with … | H2O | 24.9 | Cd(NO3)2 |
| Stability constant of the complex with … | H2O | 24.9 | Ni(NO3)2 |
| Stability constant of the complex with … | H2O | 24.9 | Cu(NO3)2 |
| UV/VIS spectrum of the complex | H2O | 24.9 | Co(NO3)2 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz | Original Text (NMR Spectroscopy) |
| MAS (Magic-Angle Spinning), Spectrum | 13C | |||
| Chemical shifts | 1H | CDCl3 | 500 | |
| 1H | chloroform-d1 | 500 | 1H NMR (500 MHz, CDCl3) δ 11.50 (s, IH), 6.96 (s, 2H), 2.72 (t, J= 7.4 Hz, 2H), 1.77 (sext, J= 7.4 Hz, 2H), 0.98 (t, J= 7.4 Hz, 3H); | |
| 13C | chloroform-d1 | 125 | 13C NMR (125 MHz, CDCl3) δ 149.1, 121.4, 30.7, 22.3, 14.0. |
Route of Synthesis (ROS)
| Conditions | Yield |
| With iodine; sodium carbonate In 1,4-dioxane; water at 20℃; for 24h; | 98% |
| With iodine; sodium hydroxide In chloroform; water at 20℃; for 45h; | 85% |
| With iodine; sodium hydrogencarbonate In 1,4-dioxane; water at 20℃; | 72% |
| With iodine; sodium carbonate In 1,4-dioxane; water at 20℃; |
Safety and Hazards
| Pictogram(s) |   |
| Signal | Danger |
| GHS Hazard Statements | H302 (82.38%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (82.38%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (17.62%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (17.18%): 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+P351+P338, P305+P354+P338, P317, P319, P321, P330, 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 | Under the room temperature and away from light |
| HS Code | No data available |
| Storage | 2-Propylimidazole is supplied in 25Kg drum or the user’s appointed packages. It should be stored at room temperature in the original sealed container away from excessive heat and humidity. please avoid acid and oxidant. |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 110.159 |
| logP | 1.02 |
| HBA | 2 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 28.68 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Curing Agents for the epoxy resin |
| Intermediates for organic synthesis. |
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| Warshel Chemical Ltd | http://www.warshel.com/ |
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