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CAS No. : | 15965-31-8 | MDL No. : | MFCD09033087 |
Formula : | C3H3ClN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BQRBAXFOPZRMCU-UHFFFAOYSA-N |
M.W : | 102.52 | Pubchem ID : | 140019 |
Synonyms : |
|
Num. heavy atoms : | 6 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 23.6 |
TPSA : | 28.68 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.2 cm/s |
Log Po/w (iLOGP) : | 0.81 |
Log Po/w (XLOGP3) : | 1.02 |
Log Po/w (WLOGP) : | 1.06 |
Log Po/w (MLOGP) : | -0.2 |
Log Po/w (SILICOS-IT) : | 1.91 |
Consensus Log Po/w : | 0.92 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.73 |
Solubility : | 1.89 mg/ml ; 0.0184 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.21 |
Solubility : | 6.29 mg/ml ; 0.0614 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.78 |
Solubility : | 1.72 mg/ml ; 0.0167 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.25 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | Stage #1: With sodium hydroxide In water at 20℃; for 0.25 h; Stage #2: With sodium hypochlorite solution In water at 10 - 20℃; for 6 h; Stage #3: With hydrogenchloride In water at 10℃; |
Imidazole (10 g, 0.150 mol) and sodium hydroxide (29.4 g, 0.74 mol) were charged to the reaction flask containing water (250 mL) and stirred vigorously for 15 min at ambient temperature. Cooled the reaction mass to 10 °C and charged sodium hypochlorite (16.7 g, 0.225 mol) to the reaction mixture, during the addition temperature was maintained at 10 °C. Stirred the reaction mass for 6 h at ambient temperature, the reaction completion was monitored by TLC. After the completion of the reaction cooled the reaction mass to 10 °C and slowly charged concentrated HCl solution to bring the reaction pH to 6 to 7. Charged dichloromethane (2 * 200 mL) and stirred for 10 min, separated the organic layer and was washed with saturated brine solution. The organic layer was dried over sodium sulfate and concentrated the dichloromethane and the crude obtained was purified by column chromatography on a silica gel (230-400 mesh) using ethyl acetate (10-35percent) in petroleum ether as eluant to afford 4-chloroimidazole. Appearance: Pale yellow solid; Yield = 52percent; M.P. = 118-119 °C; 1H NMR (400 MHz, DMSO-d6) δ ppm = 7.09 (s, 1H, ArH), 7.39 (s, 1H, ArH), 12.42 (s, 1H, NH); 13C NMR (300 MHz, DMSO-d6) δ ppm = 126.7, 128.2, 140.2; LC/MS (ESI-MS) m/z = 103.6 (M + 1). |
12% | With N-chloro-succinimide In N,N-dimethyl-formamide at 0℃; | Step 1. Synthesis of 4-chloro-1H-imidazole (C33) To a solution of 1H-imidazole (22.1 g, 324 mmol) in N,N-dimethylformamide at 0° C. was added drop-wise (over 4 hours) a solution of N-chlorosuccinimide (25 g, 190 mmol) in N,N-dimethylformamide (total solvent, 160 mL). The reaction was stirred at 0° C. for 1 hour, whereupon water (200 mL) was added at 0° C. The mixture was extracted with ethyl acetate (3*50 mL), and the combined organic layers were concentrated in vacuo. Purification was carried out using supercritical fluid chromatography (Column: Princeton Cyano, 5 μm; Eluant: 15:85 methanol/carbon dioxide). The resulting material was purified again, using silica gel chromatography (Mobile phase A: ethyl acetate; Mobile phase B: [20percent (2 M ammonia in methanol) in dichloromethane]; Gradient: 0percent to 10percent B) to afford the title compound as a white solid. Yield: 2.45 g, 23.9 mmol, 12percent. GCMS m/z 102, 104 (M+). 1H NMR (400 MHz, CDCl3) δ 7.00 (d, J=1.2 Hz, 1H), 7.57 (br s, 1H), 11.3 (v br s, 1H). |
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