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CAS No. : | 959238-28-9 | MDL No. : | MFCD09864399 |
Formula : | C7H13NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GVMUGUGCWQHJGM-UHFFFAOYSA-N |
M.W : | 143.18 | Pubchem ID : | 22896264 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.86 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.23 |
TPSA : | 40.54 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) : | -8.53 cm/s |
Log Po/w (iLOGP) : | 1.57 |
Log Po/w (XLOGP3) : | -1.91 |
Log Po/w (WLOGP) : | 0.03 |
Log Po/w (MLOGP) : | 0.35 |
Log Po/w (SILICOS-IT) : | 0.22 |
Consensus Log Po/w : | 0.05 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 0.61 |
Solubility : | 580.0 mg/ml ; 4.05 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 1.58 |
Solubility : | 5440.0 mg/ml ; 38.0 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | 0.01 |
Solubility : | 147.0 mg/ml ; 1.03 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.15 |
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 |
---|---|---|
79% | General procedure: To a solution of compounds 2a-i (2.15 mmol) in N,N-dimethylformamide (2.5 mL) N-ethyl-N?-(3-dimethylaminopropyl) carbodiimide HCl (EDC*HCl) (558 mg, 3.0 mmol), 4-dimethylaminopyridine (DMAP) (38 mg, 0.3 mmol) at 0 C under nitrogen atmosphere were added. After 5 min, compound 4 (500 mg, 1.5 mmol) was added to the reaction mixture at 0 C and reaction mixture was slowly allowed to reach room temperature (25 C) and continued stirring at room temperature over a period of 6 h. The resulting reaction mass was poured into crushed ice to precipitate the product. The precipitated solid was filtered and dried under reduced pressure to yield the title compounds 5a-i. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With palladium 10% on activated carbon; hydrogen; In methanol; at 20℃; under 1034.32 Torr; | General procedure: To a suspension of 3-azetidine carboxylic acid 1 (1.0 g, 9.9 mmol) in methanol (20 mL) corresponding aldehyde/ ketone (10.9 mmol) and 10 % Pd/C (0.2 g) at room temperature were added. The reaction mixture was allowed to stir at room temperature under hydrogen pressure (20 psi) over a period of 8 h. Completion of the reaction was monitored by TLC. The resulting reaction mixture was filtered through Celite pad and filtrate was concentrated under reduced pressure. The residue obtained upon evaporation of the volatiles was washed with diethyl ether (2 x 10 mL). |
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