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CAS No. : | 20361-09-5 | MDL No. : | MFCD01318586 |
Formula : | C9H7NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GWTFROOJKYYIGZ-UHFFFAOYSA-N |
M.W : | 177.16 | Pubchem ID : | 9794017 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 47.98 |
TPSA : | 66.4 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) : | -6.98 cm/s |
Log Po/w (iLOGP) : | 0.8 |
Log Po/w (XLOGP3) : | 0.57 |
Log Po/w (WLOGP) : | -0.15 |
Log Po/w (MLOGP) : | 0.45 |
Log Po/w (SILICOS-IT) : | 0.78 |
Consensus Log Po/w : | 0.49 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.57 |
Solubility : | 4.74 mg/ml ; 0.0267 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.54 |
Solubility : | 5.14 mg/ml ; 0.029 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.03 |
Solubility : | 1.66 mg/ml ; 0.00935 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.04 |
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 |
---|---|---|
34% | With hydrogenchloride In methanol; water | EXAMPLE 1 [1H]-Isoindolin-1-one-3-carboxylic acid Ammonia gas was bubbled into a cooled (10°-15° C.) solution of 10 g (0.0666 mole) of phthalaldehydic acid in 100 ml of methanol for 10 minutes, and the solution allowed to stir at room temperature for one hour. To the stirred solution was added a solution of 3.26 g (0.0666 mole) of sodium cyanide in 100 ml of water over a 15 minute period. After stirring at room temperature for one hour, most of the methanol was removed in vacuo and the resulting yellow solution was treated dropwise with 80 ml of 6 N hydrochloric acid over a 10 minute period, producing a transient precipitate followed by redissolution. The solution was heated at 100° C. for 1.5 hours, producing a thick yellow precipitate. The mixture was cooled to room temperature, the yellow solid filtered and washed with water and acetone. The resulting solid was recrystallized from water, 4.14 g (34percent yield), m.p. 153°-154° C. The product displayed physical properties in complete agreement with those described in the literature, Darapsky, et al., J. Prakt. Chem., 146, 307 (1936). |
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