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CAS No. : | 712353-75-8 | MDL No. : | MFCD17011792 |
Formula : | C13H15NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RWBJCFIEUAGKDV-UHFFFAOYSA-N |
M.W : | 233.26 | Pubchem ID : | 46835622 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 67.03 |
TPSA : | 46.61 Ų |
GI absorption : | High |
BBB permeant : | Yes |
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) : | 2.07 |
Log Po/w (XLOGP3) : | 0.84 |
Log Po/w (WLOGP) : | 0.85 |
Log Po/w (MLOGP) : | 0.78 |
Log Po/w (SILICOS-IT) : | 2.24 |
Consensus Log Po/w : | 1.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.88 |
Solubility : | 3.08 mg/ml ; 0.0132 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.4 |
Solubility : | 9.25 mg/ml ; 0.0397 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.44 |
Solubility : | 0.0849 mg/ml ; 0.000364 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.37 |
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 |
---|---|---|
69% | Stage #1: With potassium carbonate In toluene for 7.66 h; Heating / reflux Stage #2: With oxalic acid In water for 6.5 h; Heating / reflux |
A mixture of an hydrous K2CO3 (3.2g, 23.2mmol, 5eq) and 18-crown-6 (azetroped several times with toluene) (122mg, 0. 464MMOL, 10MOLpercent) in dry toluene (4ML), under nitrogen, was heated to reflux and then treated, dropwise, over 40min, with a solution of N- (4-METHOXY- BENZYL)-N- (2-METHOXYCARBONYL-ETHYL)-MALONAMIC acid methyl ester. After 7h at reflux the reaction was diluted with water (4ML) and toluene (4ml), then cooled to 0° and carefully acudified to pH 1.7 with 0. 1N HC1. The mixture was then extracted several times with CH2C12 (3X80ML) and the combined organics dried and evaporated to a brown oil (1.33g). The brown oil was treated with 10percent aqueous oxalic acid and heated to reflux for 6.5h. The mixture was then extracted repratedly with CH 2CL2 and the combined organics dried and evaporated to a dirty yellow oil (1.03g). The crude material was purified on silica gel using (CH2CL2 : MEOH 30: 1) as eluent to give 1- (4-METHOXY-BENZYL)- piperidine-2,4-dione as a pale brown solid (750mg, 69percent) ; (300MHZ, CDC1 3) 2. 52 (T, J = 5.7HZ, 2H), 3.41 (s, 2H), 3.47 (t, J = 5.7Hz, 2H), 3.80 (s, 3H), 4.62 (s, 2H), 6.16-6. 88 (m, 2H), 7.20 (m, 2H). |
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