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CAS No. : | 69079-09-0 | MDL No. : | MFCD12195869 |
Formula : | C6H9NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UOTZNSARDKOPCP-UHFFFAOYSA-N |
M.W : | 143.14 | Pubchem ID : | 12430955 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 37.53 |
TPSA : | 46.61 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) : | -7.4 cm/s |
Log Po/w (iLOGP) : | 1.54 |
Log Po/w (XLOGP3) : | -0.32 |
Log Po/w (WLOGP) : | -0.35 |
Log Po/w (MLOGP) : | -0.55 |
Log Po/w (SILICOS-IT) : | 0.18 |
Consensus Log Po/w : | 0.1 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.39 |
Solubility : | 57.8 mg/ml ; 0.404 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.2 |
Solubility : | 90.7 mg/ml ; 0.634 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.27 |
Solubility : | 77.6 mg/ml ; 0.542 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.55 |
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 |
---|---|---|
With potassium carbonate; In toluene; | The starting material is prepared as follows: Pyrrolidine (25 ml) is slowly added dropwise to a stirred suspension of 28.63 g of <strong>[69079-09-0]N-methoxycarbonyl-3-oxo-tetrahydropyrrole</strong> [prepared according to J Med Chem 5, 752 (1962)] and 29.5 g of anhydrous potassium carbonate in 200 ml ether and 100 ml toluene at 0-5 under a nitrogen atmosphere. After 3 hours the suspension is filtered and the filtrate evaporated under reduced pressure to yield 3-pyrrolidino-N-methoxycarbonyl-2,5-dihydropyrrole as an oil. NMR (CDCl3): 4.12 (s), 4.01 (m), 3.63 (s), 3.00 (m), and 1.85 (m). | |
With potassium carbonate; In toluene; | The starting material is prepared as follows: Pyrrolidine (25 ml) is slowly added dropwise to a stirred suspension of 28.63 g of <strong>[69079-09-0]N-methoxycarbonyl-3-oxo-tetrahydropyrrole</strong> [prepared according to J Med Chem 5, 752 (1962)] and 29.5 g of anhydrous potassium carbonate in 200 ml ether and 100 ml toluene at 0-5 under a nitrogen atmosphere. After 3 hours the suspension is filtered and the filtrate evaporated under reduced pressure to yield 3-pyrrolidino-N-methoxycarbonyl-2,5-dihydropyrrole as an oil. NMR (CDCl3): 4.12 (s), 4.01 (m), 3.63 (s), 3.00 (m), and 1.85 (m). |
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