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CAS No. : | 1272673-95-6 | MDL No. : | MFCD26407208 |
Formula : | C13H14BrClN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FXROXSUQZAKVRP-UHFFFAOYSA-N |
M.W : | 345.62 | Pubchem ID : | 67052964 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.15 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 80.92 |
TPSA : | 57.25 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.4 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 4.24 |
Log Po/w (WLOGP) : | 3.81 |
Log Po/w (MLOGP) : | 2.52 |
Log Po/w (SILICOS-IT) : | 2.19 |
Consensus Log Po/w : | 2.55 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.82 |
Solubility : | 0.00525 mg/ml ; 0.0000152 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.15 |
Solubility : | 0.00243 mg/ml ; 0.00000703 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.26 |
Solubility : | 0.019 mg/ml ; 0.0000551 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.32 |
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 |
---|---|---|
70% | With hydrogenchloride; water In ethanol for 18 h; Reflux | A solution of ethyl 3-(acetylamino)-1 -(4-bromophenyl)-1 H-pyrrole-2- carboxylate (Intermediate 2) (7.91 g, 22.52 mmol) and concentrated HCI (9 mL, 1 10 mmol) in ethanol (300 mL) was refluxed for 18h before being concentrated under reduced pressure. The crude solid was triturated in CH3CN and the solid filtrated and dried to give the desired compound ethyl 3-amino-1 -(4-bromophenyl)-1 H-pyrrole-2- carboxylate (5.45 g, 15.77 mmol, 70.0 percent yield) as a white solid. LCMS: (M+H)+ : 309, 31 1 ; Rt: 3.17 min. |
54.8% | With hydrogenchloride In ethanol; water for 2 h; Reflux | A solution of ethyl 3-(acetylamino)-1-(4-bromophenyl)-1 H-pyrrole-2-carboxylate (Intermediate 2; 1.15 g, 3.27 mmol) and concentrated HCI (4 mL, 48.7 mmol) in ethanol (50 mL) was refluxed for 2 hours before being concentrated under reduced pressure. The crude solid was triturated in hot CH3CN and the solid filtered and dried to give the desired compound ethyl 3-amino-1 -(4-bromophenyl)-1 H-pyrrole-2- carboxylate hydrochloride (0.62 g, 1.79 mmol, 54.8 percent yield) as a white solid.LCMS: (M+H)+ = 309, 31 1 ; Rt= 3.19 min. |
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