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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 53788-12-8 | MDL No. : | MFCD09743775 |
Formula : | C7H13ClN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RPCDOVPDLRWOJK-UHFFFAOYSA-N |
M.W : | 176.64 | Pubchem ID : | 10559194 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.86 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 52.66 |
TPSA : | 23.55 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.7 cm/s |
Log Po/w (iLOGP) : | 2.23 |
Log Po/w (XLOGP3) : | 0.96 |
Log Po/w (WLOGP) : | 0.22 |
Log Po/w (MLOGP) : | 0.69 |
Log Po/w (SILICOS-IT) : | 0.7 |
Consensus Log Po/w : | 0.96 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.41 |
Solubility : | 6.9 mg/ml ; 0.0391 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.04 |
Solubility : | 16.0 mg/ml ; 0.0908 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.02 |
Solubility : | 17.0 mg/ml ; 0.0964 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.84 |
Signal Word: | Danger | Class: | 8,6.1 |
Precautionary Statements: | P260-P264-P270-P271-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P403+P233-P405-P501 | UN#: | 2922 |
Hazard Statements: | H301-H311-H314-H331 | Packing Group: | Ⅲ |
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 |
---|---|---|
74% | In dichloromethane for 24h; Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N,N-dimethyl-formamide In tetrachloromethane for 6h; Reflux; | ||
With sodium hydrogencarbonate In dichloromethane at -10 - 0℃; | ||
With triethylamine In dichloromethane at 0 - 20℃; for 4h; | General procedure for the synthesis of compound 19-26 General procedure: To a stirring solution of triphosgene (BTC) in dichloromethane, 3 equivalent ofamine and triethylamine (TEA) which dissolved in dichloromethane was addeddropwise at 0 °C. Then the mixture was stirred at room temperature for 4 hours. Afterthat, compound 12 with TEA which dissolved in dichloromethane was added dropwiseat 0 °C and stirred for 12 hours at room temperature. The mixture was poured into icewater and extracted with dichloromethane. The organic layer was washed with waterand dried over anhydrous sodium sulfate. The crude products were purified by silica gelcolumn chromatography eluting with petroleum ether and acetone. All syntheticcompounds were in agreement with 1H NMR, 13C NMR, IR and mass spectroscopicdata. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66.1% | With potassium carbonate; potassium iodide In N,N-dimethyl-formamide at 0 - 25℃; for 12h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 12 h / 0 - 25 °C 2: hydrogenchloride / dichloromethane; diethyl ether / 6 h / 0 - 25 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53.2% | With dmap; potassium carbonate In acetonitrile at 40 - 45℃; Inert atmosphere; | 4.1.3. General procedure for the synthesis of 40-amino chalconerevastigminehybrids (6a-i, 7a, 7c-e and 8b-e) General procedure: N,N-Disubstituted carbamoyl chlorides 5a-i (1.59 mmol) wasadded dropwise to a mixture of anhydrous K2CO3 (124.52 mg,0.90 mmol), 4-DMAP (5.0 mg, 0.039 mmol) and the appropriateintermediates 3a-e (0.53 mmol) in 2 mL MeCN. The reaction mixturewas warmed to 40-45 C and stirred for 5-10 h under anargon atmosphere to yield carbamylchalcone and 2,4-biscarbamylchalcone simultaneously. After the reaction was completed, themixture was concentrated, diluted with water (20 mL), andextracted with CH2Cl2 (20 mL 3). The combined organic phaseswere washed sequentially with saturated aqueous Na2CO3 (5 mL3), saturated aqueous NaCl (10 mL), dried over anhydrousNa2SO4, and evaporated to dryness under reduced pressure. Thecrude product was separated and purified by silica gel flash column chromatography using mixtures of petroleum ether/acetone aseluent to obtain corresponding target compounds 6a-i, 7a, 7c-e,and 8b-e. The solid of carbamylchalcone (6a-i, 8b-e) was furtherrecrystallized with EtOH and dried in vacuo to guarantee crystals ofsufficient purity. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dmap; triethylamine In dichloromethane at 0 - 20℃; for 12h; | General procedure for the synthesis of compound 19-26 General procedure: To a stirring solution of triphosgene (BTC) in dichloromethane, 3 equivalent ofamine and triethylamine (TEA) which dissolved in dichloromethane was addeddropwise at 0 °C. Then the mixture was stirred at room temperature for 4 hours. Afterthat, compound 12 with TEA which dissolved in dichloromethane was added dropwiseat 0 °C and stirred for 12 hours at room temperature. The mixture was poured into icewater and extracted with dichloromethane. The organic layer was washed with waterand dried over anhydrous sodium sulfate. The crude products were purified by silica gelcolumn chromatography eluting with petroleum ether and acetone. All syntheticcompounds were in agreement with 1H NMR, 13C NMR, IR and mass spectroscopicdata. |
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