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CAS No. : | 56057-25-1 | MDL No. : | MFCD12924242 |
Formula : | C8H8N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RPQWKYDZGOEUFR-UHFFFAOYSA-N |
M.W : | 148.16 | Pubchem ID : | 12215972 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.5 |
TPSA : | 41.99 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) : | -7.13 cm/s |
Log Po/w (iLOGP) : | 1.33 |
Log Po/w (XLOGP3) : | 0.1 |
Log Po/w (WLOGP) : | 0.31 |
Log Po/w (MLOGP) : | 0.25 |
Log Po/w (SILICOS-IT) : | 1.81 |
Consensus Log Po/w : | 0.76 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.23 |
Solubility : | 8.82 mg/ml ; 0.0595 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.54 |
Solubility : | 43.1 mg/ml ; 0.291 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.88 |
Solubility : | 0.194 mg/ml ; 0.00131 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.79 |
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 |
---|---|---|
58% | With piperidine; In methanol; at 50.0℃; | Example 48 Preparation of intermediate E/Z-3-(3-chloro-2-fluoro-benzylidene)-7-methyl-1,3-dihydro-pyrrolo[3,2-b]pyridin-2-one To a suspension of <strong>[56057-25-1]7-methyl-1H-pyrrolo[3,2-b]pyridin-2(3H)-one</strong> (Sinova, 818.0 mg, 5.52 mmol) in MeOH (30 mL) was added 3-chloro-2-fluorobenzaldehyde (Oakwood, 2.60 g, 16.4 mmol) in MeOH (2 mL) to give a clear solution. Piperidine (Aldrich, 1.89 g, 22.2 mmol) was added slowly and a light yellow precipitation started to form shortly. After stirring a few minutes, the reaction mixture was heated at 50 C. for 12 h. The reaction mixture was cooled and the precipitate was filtered, washed with cold MeOH and dried in vacuum to give E/Z-3-(3-chloro-2-fluoro-benzylidene)-7-methyl-1,3-dihydro-pyrrolo[3,2-b]pyridin-2-one as a light brown solid (939 mg, 58%). MS (ES+) m/z [(M+H)+]: 288 |
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