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CAS No. : | 536-38-9 | MDL No. : | MFCD00000625 |
Formula : | C8H6BrClO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FLAYZKKEOIAALB-UHFFFAOYSA-N |
M.W : | 233.49 | Pubchem ID : | 68303 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 49.52 |
TPSA : | 17.07 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.72 cm/s |
Log Po/w (iLOGP) : | 1.96 |
Log Po/w (XLOGP3) : | 2.82 |
Log Po/w (WLOGP) : | 2.92 |
Log Po/w (MLOGP) : | 2.82 |
Log Po/w (SILICOS-IT) : | 3.33 |
Consensus Log Po/w : | 2.77 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.34 |
Solubility : | 0.108 mg/ml ; 0.000461 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.84 |
Solubility : | 0.341 mg/ml ; 0.00146 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.23 |
Solubility : | 0.0139 mg/ml ; 0.0000594 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.55 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | 3261 |
Hazard Statements: | H314 | Packing Group: | Ⅱ |
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 |
---|---|---|
100% | at 70℃; for 1 h; | General procedure: A mixture of thiourea (1.2 mmol) and 2-bromoacetophenone (1 mmol) in EtOH (2 mL) was stirred at 70 oC for 1h. The reaction mixture was cooled to room temperature, poured into ice-cold water, and the resulting precipitate was filtered and dried to give the desired compounds: [6a ( 99percent) as a white solid, mp 150-152 oC (Lit.26 149-150 oC) ; 6b (100percent) as a white solid, mp 162-165 oC (Lit.26 163-164 oC); 6c (0.236 g, 93percent) as a white solid, mp 179-181 oC (Lit.26 180-181 oC); 6d (98percent) as a white solid, mp 203.6-204.2 oC (Lit.28/22 204.0-204.5 oC); 6e (94percent) as a bright yellow solid, mp 287-288 oC (Lit.26,27 285-286 oC); 6f (100percent) as a white solid, mp 172-174 oC (Lit.29-31 172 oC). |
99% | With sodium fluoride In methanol; water at 20℃; for 0.0166667 h; | General procedure: The appropriate phenacylbromide or 3-(2-bromoacetyl)-2H-chromen-2-one (1mmol) and either thiourea, phenylthiourea or selenourea (1mmol) were dissolved in 2mL of methanol, water (2mL) containing 0.02g of NaF added and the mixture stirred at room temperature for the appropriate time. After completion of the reaction, 10mL of water was added and the solid that separated out was filtered off and washed with water, affording analytically pure substituted 1,3-thiazoles or 1,3-selenazole derivatives in excellent yields. |
99% | at 25℃; for 0.00555556 h; Sonication; Green chemistry | General procedure: A 100-mL borosil test-tube was charged with phenacyl bromide (1a–h)/3(2-bromoacetyl)coumarin (1i–n) (1 mmol), thiourea (2a)/phenylthiourea (2b)/selenourea(2c) (1 mmol) and water (1 mL). The tube was kept in such a way that thesurface of the reactants is just lower than the water level of the ultrasonic bath inwhich they were sonicated with a frequency of 50 kHz at 25 C for about 10–60 s.The progress of the reaction was monitored by TLC. After completion of thereaction, the solid separated out was filtered and washed with water. Analyticallypure products were obtained without further recrystallization. |
98% | for 12 h; Inert atmosphere; Reflux | A mixture of thiourea (1.0 eq.), the α-haloketone (1.2 eq.) and dry ethanol (1 mL per 100 mg ofthiourea) was heated at reflux until the disappearance of the thiourea (12 h, checked by TLC, SiO2,petroleum ether:EtOAc 70:30). After that, the mixture was cooled at room temperature, and theprecipitated was filtered off and washed with ethanol:water (80:20). The solid was recrystallizedfrom ethanol or ethanol:water. Yield: 98percent; white solid, m.p. 167–168 °C; 1H NMR (400 MHz, CDCl3)δ: 7.74–7.70 (m, 2H), 7.38–7.33 (m, 2H), 6.73 (s, 1H), 5.07 (bs, 2H); 13C NMR (100 MHz, CDCl3) δ:167.3, 150.2, 133.4, 133.1, 128.8, 127.3, 103.3. MS (EI) m/z (abundance, percent): 211.01 (M+, 100). Anal. calc.for C9H9ClN2S: C, 51.06percent; H, 3.81percent; Cl, 16.75percent; N, 13.23percent; S, 15.15percent; found: C, 51.0percent; H, 3.8percent; Cl,16.8percent; N, 13.2percent; S, |
96% | at 45℃; for 0.366667 h; Sonication | General procedure: α-Bromoarylethanones (deliquescent) were prepared accordingto the reported method [18]. The ethanolic mixture of α-bromoarylethanone (1a, 1 mmol) and thiourea in the boiling tube was ultrasonicated at 45 °C in an ultrasonic bath. The reaction was monitored by TLC at every 5 min. It was found that the heterocyclization was completed within 20 min. The same procedure was followed for the synthesis of 2-amino-4-substituted phenyl-1,3-thiazoles listed in Table 1 |
91% | at 100℃; for 0.25 h; Sealed tube; Microwave irradiation; Inert atmosphere | General procedure: 4.5. Microwave-assisted synthesis of substituted 4-phenylthiazol-2-amines (15e18) via Hantzsch condensationIn a sealed tube, a stirred solution of thiourea (10.91 mmol) andthe appropriate a-bromoacetophenone (10.91 mmol) in ethanol(15 mL) was irradiated (800 W) at 100 C for 15 min. The solventwas evaporated to dryness. The solid residue was neutralized witha saturated solution of sodium bicarbonate and extracted threetimes with methylene chloride. The organic layer was dried overmagnesium sulfate and the solvent was evaporated to dryness. Thesolid residuewas agitated for 30 min in cyclohexane and filtered offto afford the 4-phenylthiazol-2-amine in analytically pure form. |
90% | at 50℃; for 0.0833333 h; Microwave irradiation | Method xxi\-Step 1: A mixture of 2-bromo-l-(4-chlorophenyl)ethanone (1 g, 4.28 mmol) and thiourea (0.326 g, 4.28 mmol) were placed in a MW test tube containing a magnetic stirring bar, rubber cap, and EtOH (Volume: 15 ml). The test tube was placed in the microwave cavity and subjected to MW irradiation at 50 oC (100 W) for 5 min. After completion of the reaction, the tube was removed, cooled to room temperature, and the contents added to water (10 mL). The product was extracted into methylene chloride (15 mL), which was filtered though a short silica column to afford the 2-aminothiazole (90percent yield); LCMS: m/z (M+H)+= 211.0 |
78.7% | Microwave irradiation | General procedure: Substituted phenacylbromide (0.01 mol) and thiourea (0.76 g, 0.01 mol) were takenin a reaction vessel and added water (10 mL). The reactionmixture was irradiated under micro wave (40 W) for 10-15min. The solid separated was filtered, washed with water andrecrystallized from absolute alcohol [17,23].Compound 2a (R = Cl): White solid; Yield 78.70 percent; m.p.188 °C; R f 0.80; λ max 238 nm; IR (KBr, ν max , cm -1 ): 3360.20(1 NH 2 , str.), 3063.22 (Ar-CH, str), 1686.10 (Ar C=C), 1602.45(NH 2 bend), 1534.30 (CN str.), 770.60 (C-S), 687.10 (C-Cl). |
77% | With iodine In N,N-dimethyl-formamide at 100℃; | General procedure: Different substituded acetophenone (10a–10c, 10e–10h) (10 mmol), iodine (1.0 equiv.) and thiourea(2.0 equiv.) were dissolved in DMF, then the mixture heated at 100 oC overnight with stirring. WhenTLC indicated that the reaction was complete, the mixture was cooled and diethyl ether added toremove un-reacted iodine and corresponding acetophenone. The solid residue was then put in distilledwater and treated with saturated sodium sulfite solution and the solid that separated was filtered,washed and dried under reduced pressure to afford product 12a–12g. 5 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With water; hydrogen bromide In dimethyl sulfoxide at 80℃; for 5 h; | A solution of 4'-chloro-2-bromoacetophenone (25. 0 g, 107 MMOL), water (1. 92 mL, 107 mmol) and 47percent HYDROBROMIC ACID (0. 20 ML) IN DIMETHYLSULFOXIDE (160 mL) was stirred at 80°C for 5 h. After the reaction mixture was poured into water, the precipitate was filtered, washed with diethylether and dried, affording 4 -CHLORO-2, 2-DIHYDROXYACETOPHENONE (14. 0 G, percent). 1H NMR (300MHZ, CDCL3), No. 5. 92 (1H, S), 7. 45-7. 52 (2H, M), 8. 05-8. 20 (2H, M). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | Stage #1: With sodium diformamide In acetonitrile for 4 h; Reflux Stage #2: With hydrogenchloride In ethanol at 20℃; for 72 h; |
A mixture of 2-bromo-1-(4-chlorophenyl)ethanone (1.0 eq.) and NaN(CHO)2 (1.1 eq.) in acetonitrile (1.5 mL per mmol) was heated to reflux for 4 h at 105° C. ext. temperature. The formed sodium bromide was removed by filtration and the filtrate concentrated in vacuo. The residue was dissolved in ethanol (2.5 mL per mmol) and conc. aq. hydrochloric acid (0.9 mL per mmol) added at ambient temperature. After stirring for 72 h at room temperature the solids were filtered off and washed with ethanol (1.x.0.5 mL per mmol). Drying of the solids afforded 2-amino-1-(4-chlorophenyl)ethanone hydrochloride in ca. 50percent yield that was used in the next step without purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92.97% | at 20℃; for 4 h; | 0.157 g of cyclopentanone thiosemicarbazone Schiff base and 0.234 g of p-chloroα-bromoacetophenone were weighed into a reaction flask, 15 ml of isopropanol was added, and the reaction was stirred at normal temperature, and the reaction was followed by TLC ( Ethyl acetate: petroleum ether = 1:2). After 4h, the system did not change, the reaction was stopped, filtered, and the filter cake was washed with ethanol to give 0.271 g of white solid. |
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