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CAS No. : | 14805-29-9 | MDL No. : | MFCD12964181 |
Formula : | C9H11NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RIVOBMOBWMOLDJ-RNGGSSJXSA-N |
M.W : | 165.19 | Pubchem ID : | 10749555 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.78 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 46.15 |
TPSA : | 46.17 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) : | -6.8 cm/s |
Log Po/w (iLOGP) : | 1.23 |
Log Po/w (XLOGP3) : | 0.72 |
Log Po/w (WLOGP) : | -0.08 |
Log Po/w (MLOGP) : | 1.3 |
Log Po/w (SILICOS-IT) : | 1.06 |
Consensus Log Po/w : | 0.85 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.32 |
Solubility : | 7.95 mg/ml ; 0.0481 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.27 |
Solubility : | 8.91 mg/ml ; 0.054 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.27 |
Solubility : | 8.89 mg/ml ; 0.0538 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.43 |
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 |
---|---|---|
91.4% | With palladium 10% on activated carbon; hydrogen In methanolAutoclave; Industrial scale | In an autoclave, 3.8 kg of palladium on carbon (10percent w/w 50percent H20) and imide 7 (68.8 kg, 421.3 mol) are suspended in methanol (1000 1). The autoclave isthen closed and inertized with nitrogen, and hydrogen (8 atm) is introduced. The reaction is monitored by hydrogen consumption and by GC. When the reaction is complete, the solution is concentrated to a small volume, and water (200 ml) is added to the resulting suspension in about half an hour. The suspension is then cooled, and the white solid is centrifuged and washed with 50 1 of water to obtain imide 5 (dry weight 63.6 kg, yield 9 1.4percent, purity [GC] 99.99percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98.3% | Stage #1: With potassium carbonate In toluene at 105℃; for 15 h; Industrial scale Stage #2: With hydrogenchloride In isopropyl alcoholIndustrial scale |
Intermediate 4 (28.8 kg, 66.2 mol), intermediate 5 (12.0 kg, 72.8 mol) andpotassium carbonate (11.0 kg, 79.7 mol) are suspended in toluene (270 1), and theresulting suspension is heated at 105°C for 15 hours, monitoring the reaction by UPLC. When the reaction is complete, the mixture is left to cool at room temperature, and water (90 1) is added. The phases are separated, the organic solution is concentrated to a small volume, and Lurasidone is isolated as thehydrochloride after treatment with HCI in isopropanol (34.4 kg, yield 98.3percent, purity [HPLCJ 99.49percent). |
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