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CAS No. : | 1214346-74-3 | MDL No. : | MFCD14698334 |
Formula : | C8H8BrNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 246.06 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 50.05 |
TPSA : | 59.42 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) : | -6.33 cm/s |
Log Po/w (iLOGP) : | 2.09 |
Log Po/w (XLOGP3) : | 2.07 |
Log Po/w (WLOGP) : | 1.73 |
Log Po/w (MLOGP) : | 1.22 |
Log Po/w (SILICOS-IT) : | 1.74 |
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) : | -2.81 |
Solubility : | 0.378 mg/ml ; 0.00154 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.95 |
Solubility : | 0.278 mg/ml ; 0.00113 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.79 |
Solubility : | 0.4 mg/ml ; 0.00163 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.98 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
With trifluoroacetic anhydride In N,N-dimethyl-formamide at 0 - 50℃; for 1h; | 4.3 General procedure: Compound 1c (22.0 g, 84.6 mmol) was dissolved in N,N-dimethylformamide (130 mL), and trifluoroacetic anhydride (35.5 g, 169 mmol) was added under stirring at 0°C. The reaction liquid was stirred at 50°C. for 1 h. Water (200 mL) was added to the reaction liquid, and then ethyl acetate (100 mL4) was added for extraction. The organic phases were combined, washed successively with saturated sodium bicarbonate (200 mL3) and saturated brine (150 mL3), dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure. The crude product was added to a mixed liquid of petroleum ether/ethyl acetate (8/1, 90 mL), and the mixture was stirred at room temperature for 2 h and then filtered to give compound 1d. 1H NMR (400 MHz, CDCl 3) δ 9.89 (br s, 1H), 7.75 (s, 1H), 4.46-4.41 (m, 2H), 2.44 (s, 3H), 1.43 (t, J=7.2 Hz, 3H). | |
With trifluoroacetic anhydride In N,N-dimethyl-formamide at 0 - 50℃; for 1h; | 4.3 General procedure: Compound 1c (22.0 g, 84.6 mmol) was dissolved in N,N-dimethylformamide (130 mL), and trifluoroacetic anhydride (35.5 g, 169 mmol) was added under stirring at 0°C. The reaction liquid was stirred at 50°C. for 1 h. Water (200 mL) was added to the reaction liquid, and then ethyl acetate (100 mL4) was added for extraction. The organic phases were combined, washed successively with saturated sodium bicarbonate (200 mL3) and saturated brine (150 mL3), dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure. The crude product was added to a mixed liquid of petroleum ether/ethyl acetate (8/1, 90 mL), and the mixture was stirred at room temperature for 2 h and then filtered to give compound 1d. 1H NMR (400 MHz, CDCl 3) δ 9.89 (br s, 1H), 7.75 (s, 1H), 4.46-4.41 (m, 2H), 2.44 (s, 3H), 1.43 (t, J=7.2 Hz, 3H). |
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