2-Methylimidazole-4-sulfonic acid CAS#: 822-36-6; 凯望编码 (ChemWhat Code): 42974
Identification
| 英文名 | 2-Methylimidazole-4-sulfonic acid |
| IUPAC Name | 5-methyl-1H-imidazole |
| 分子结构 |  |
| CAS编号 | 822-36-6 |
| EINECS Number | 212-497-3 |
| MDL Number | MFCD00005201 |
| Beilstein Registry Number | No data available |
| 别名 | 4-methyl-1H-imidazole4-Methylimidazole |
| 分子式 | C4H6N2 |
| 分子量 | 82.104 |
| InChI | InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6) |
| InChI Key | XLSZMDLNRCVEIJ-UHFFFAOYSA-N |
| Canonical SMILES | Cc1cnc[nH]1 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN110818639 | Synthesis method of N-imino imidazole compound | 2020 |
| US2013/53370 | THIENO[3,2-d]PYRIMIDINE DERIVATIVES HAVING INHIBITORY ACTIVITY ON PROTEIN KINASES | 2013 |
Physical Data
| Appearance | Off-white solid |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 44 – 45 | |
| 56 | benzene, ethanol |
| 59 | |
| 136 – 140 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 263 | |
| 122 – 124 | 0.3 |
| 130 | 1 |
| 99-100 | 0.05 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 0.938 – 1.036 | 4 | 20 – 153 |
| 1.0416 | 4 | 14.3 |
| Description (Adsorption (MCS)) | Solvent (Adsorption (MCS)) | Temperature (Adsorption (MCS)), °C | Partner (Adsorption (MCS)) |
| Adsorption isotherm | methanol | 25 | molecularly imprinted polymer prepared with acrylamide and PEG-Fe3O4 particles |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6, [D2]-sulfuric acid | |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 300 |
| Chemical shifts, Spectrum | 15N | water-d2 | 50.7 |
| Chemical shifts | 1H | chloroform-d1 | 300 |
| Chemical shifts | 1H | CDCl3 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | potassium bromide | |
| Far IR spectrum | polycryst. | |
| Near IR bands | polycryst. | |
| Bands | H2O | polycryst. |
| Spectrum | KBr | 3500 – 2000 cm**(-1) |
| Description (Mass Spectrometry) | Comment (Mass Spectrometry) |
| liquid chromatography mass spectrometry (LCMS), electrospray ionisation (ESI), spectrum | |
| electron impact (EI), spectrum | collisional activation |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| Spectrum | aq. phosphate buffer | |||
| Absorption maxima | H2O | 213 | 4460 | |
| Spectrum | H2O | 210 – 250 nm | ||
| Spectrum | hexane | 210 – 250 nm |
Route of Synthesis (ROS)
| Conditions | Yield |
| With triethylamine In N,N-dimethyl-formamide for 3.5h; | 98.2% |
| With triethylamine In chloroform at 20℃; for 1h; cooling with ice; | 93% |
| With triethylamine In N,N-dimethyl-formamide at 0 – 20℃; for 18h; | 89% |
Safety and Hazards
| Pictogram(s) |     |
| Signal | Danger |
| GHS Hazard Statements | H302 (88.89%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (58.33%): Toxic in contact with skin [Danger Acute toxicity, dermal] H312 (31.6%): Harmful in contact with skin [Warning Acute toxicity, dermal] H314 (81.94%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H315 (18.06%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (10.42%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (42.71%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (18.06%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H331 (10.42%): Toxic if inhaled [Danger Acute toxicity, inhalation] H335 (19.79%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H336 (13.19%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects] H351 (54.17%): Suspected of causing cancer [Warning Carcinogenicity] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P203, P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P333+P313, P337+P317, P361+P364, P362+P364, P363, 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 | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 82.105 |
| logP | 0.512 |
| HBA | 2 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 28.68 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 822-36-62-Methylimidazole-4-sulfonic acid CAS#: 822-36-6 used as curing agent for epoxy resin, main raw material for cimetidine or synthetic antibacterial agents. |
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