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CAS No. : | 872619-43-7 | MDL No. : | MFCD15529254 |
Formula : | C9H7BrN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QFENDXLPFBGAIX-UHFFFAOYSA-N |
M.W : | 255.07 | Pubchem ID : | 16202927 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 55.07 |
TPSA : | 54.98 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) : | -6.54 cm/s |
Log Po/w (iLOGP) : | 2.06 |
Log Po/w (XLOGP3) : | 1.86 |
Log Po/w (WLOGP) : | 2.11 |
Log Po/w (MLOGP) : | 1.62 |
Log Po/w (SILICOS-IT) : | 2.51 |
Consensus Log Po/w : | 2.03 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.94 |
Solubility : | 0.295 mg/ml ; 0.00116 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.64 |
Solubility : | 0.59 mg/ml ; 0.00231 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.84 |
Solubility : | 0.0365 mg/ml ; 0.000143 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.74 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302-H317 | 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 |
---|---|---|
85% | for 24 h; Reflux | A mixture of 5-bromo-lH-pyrrolo[2,3-b]pyridine-3-carboxylic acid (480 mg, 2 mmol, 1.0 eq) and cone. H2S04 (0.5 mL, cat.) in methanol was refluxed for 24 h. After the reaction was complete, the solvent was concentrated. The resulting residue was dissolved with EA, washed with aq. NaHC03., dried over Na2S04, filtered and concentrated to provide methyl 5-bromo-lH-pyrrolo[2,3-b]pyridine-3-carboxylate (450 mg, 85percent) as a white solid. LCMS (M+H+) m/z calculated 256.1 found 256.1. |
72.3% | at 70℃; Inert atmosphere | To a mixture of 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid (20 g, 82.99 mmol) in MeOH (200 mL) was added SOCl2 (30ml) dropwise at room temperature. After addition, the resulting mixture was heated to 70 C and stirred overnight. TLC (EtOAc) showed the reaction was completed. The solvent was removed in vacuo and then aqueous NaHCO3 (20 mL) was added at which time a precipitate formed. The solid was filtered and dried to give methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-3- carboxylate (15.3g, 72.3percent) as a brown solid. |
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