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CAS No. : | 16499-52-8 | MDL No. : | MFCD09264505 |
Formula : | C8H3F3N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FHFVTHPGDCWXTD-UHFFFAOYSA-N |
M.W : | 216.12 | Pubchem ID : | 26343877 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 44.98 |
TPSA : | 69.61 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.3 cm/s |
Log Po/w (iLOGP) : | 1.29 |
Log Po/w (XLOGP3) : | 1.86 |
Log Po/w (WLOGP) : | 3.64 |
Log Po/w (MLOGP) : | 1.33 |
Log Po/w (SILICOS-IT) : | 0.72 |
Consensus Log Po/w : | 1.77 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.52 |
Solubility : | 0.659 mg/ml ; 0.00305 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.94 |
Solubility : | 0.246 mg/ml ; 0.00114 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.76 |
Solubility : | 0.377 mg/ml ; 0.00175 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.09 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
With sulfuric acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
(i) NaNO2, aq. HCl, (ii) /BRN= 4652394/, aq. CuSO4; Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: aq. H2SO4 2: H2 / Pd-C | ||
792 mg | With water; hydrazine hydrate In ethanol at 45℃; for 3h; Reflux; | 10.1 Step 1 Step 1 To a solution of 2-nitro-5-(trifluoromethyl)aniline (5.00 g, 24.3 mmol) and concentrated hydrochloric acid (6.1 mL) in water (50 mL) was added dropwise under ice-cooling, an aqueous solution (15 mL) of sodium nitrite (1.84 g, 26.7 mmol), and the mixture was stirred at room temperature for 1 hr. Insoluble material was filtered off and to the obtained filtrate under ice-cooling, an aqueous solution (20 mL) of copper cyanide (2.91 g, 29.2 mmol) and sodium cyanide (600 mg, 12.2 mmol) was added dropwise. Toluene (9 mL) was added, and the mixture was stirred at room temperature for 15 hrs. The reaction mixture was diluted with chloroform. The mixture was washed with water and saturated brine, dried over sodium sulfate and concentrated under reduced pressure. The obtained concentrated residue was suspended in ethanol (100 mL), and hydrazine monohydrate (2.43 g, 48.6 mmol) was added. While heating the mixture to 45° C., Raney Ni (1.2 g) was added in several times, and the mixture was stirred at 60° C. for 1 hr. and heated under reflux for 2 hrs. After allowing to cool to room temperature, insoluble material was filtered off and the filtrate was concentrated under reduced pressure. The obtained concentrated residue was dissolved in ethyl acetate, and the mixture was washed with water and saturated brine, dried over sodium sulfate and concentrated under reduced pressure. The concentrated residue was purified by silica gel column chromatography (33-50% ethyl acetate/hexane) to give 2-amino-5-trifluoromethylbenzamide as a brown powder (792 mg, 16% for 2 steps). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: 2-nitro-5-(trifluoromethyl)aniline With hydrogenchloride; sodium nitrite In water at 35℃; for 1h; Cooling with ice; Stage #2: sodium cyanide With copper(l) cyanide In water; toluene at 35℃; for 15h; Cooling with ice; | 10.1 Step 1 Step 1 To a solution of 2-nitro-5-(trifluoromethyl)aniline (5.00 g, 24.3 mmol) and concentrated hydrochloric acid (6.1 mL) in water (50 mL) was added dropwise under ice-cooling, an aqueous solution (15 mL) of sodium nitrite (1.84 g, 26.7 mmol), and the mixture was stirred at room temperature for 1 hr. Insoluble material was filtered off and to the obtained filtrate under ice-cooling, an aqueous solution (20 mL) of copper cyanide (2.91 g, 29.2 mmol) and sodium cyanide (600 mg, 12.2 mmol) was added dropwise. Toluene (9 mL) was added, and the mixture was stirred at room temperature for 15 hrs. The reaction mixture was diluted with chloroform. The mixture was washed with water and saturated brine, dried over sodium sulfate and concentrated under reduced pressure. The obtained concentrated residue was suspended in ethanol (100 mL), and hydrazine monohydrate (2.43 g, 48.6 mmol) was added. While heating the mixture to 45° C., Raney Ni (1.2 g) was added in several times, and the mixture was stirred at 60° C. for 1 hr. and heated under reflux for 2 hrs. After allowing to cool to room temperature, insoluble material was filtered off and the filtrate was concentrated under reduced pressure. The obtained concentrated residue was dissolved in ethyl acetate, and the mixture was washed with water and saturated brine, dried over sodium sulfate and concentrated under reduced pressure. The concentrated residue was purified by silica gel column chromatography (33-50% ethyl acetate/hexane) to give 2-amino-5-trifluoromethylbenzamide as a brown powder (792 mg, 16% for 2 steps). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: water; hydrazine hydrate / ethanol / 3 h / 45 °C / Reflux 2: triethylamine / tetrahydrofuran / 2 h / 35 °C / Calcination |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: water; hydrazine hydrate / ethanol / 3 h / 45 °C / Reflux 2: triethylamine / tetrahydrofuran / 2 h / 35 °C / Calcination 3: sodium ethanolate / ethanol / 1 h / 35 °C / Cooling with ice |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With copper diacetate; urea; trifluoroacetic acid In dimethyl sulfoxide at 110℃; |
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