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CAS No. : | 873551-20-3 | MDL No. : | MFCD22665818 |
Formula : | C11H16N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QFQAHPXXVKMPSS-UHFFFAOYSA-N |
M.W : | 208.26 | Pubchem ID : | 68431027 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.64 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 60.67 |
TPSA : | 53.33 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) : | -6.69 cm/s |
Log Po/w (iLOGP) : | 2.58 |
Log Po/w (XLOGP3) : | 1.24 |
Log Po/w (WLOGP) : | 1.7 |
Log Po/w (MLOGP) : | 0.95 |
Log Po/w (SILICOS-IT) : | 1.04 |
Consensus Log Po/w : | 1.5 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.71 |
Solubility : | 4.02 mg/ml ; 0.0193 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.96 |
Solubility : | 2.29 mg/ml ; 0.011 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.35 |
Solubility : | 9.35 mg/ml ; 0.0449 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.25 |
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 |
---|---|---|
3.5 g | With tetrakis(triphenylphosphine) palladium(0) In dimethyl sulfoxide at 100℃; for 2 h; | To a solution of tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate(6.0 g, 0.018 mol) in dimethyl sulphoxide (60 ml), palladium(0) tetrakis(triphenylphosphine)(0.84 g, 0.007 mmol) and zinc cyanide (3.81 g, 0.032 mol) was added. The reaction mixture was heated to 100°C for 2 hr. The reaction mixture was diluted with water extracted with ethyl acetate. The organic layer was washed with water, followed by brine further dried over sodium sulphate and evaporated. The residue is purified by combi flash (eluting with 5percent ethylacetate:n-hexane) to get 3.5 g of tert-butyl 4-cyano-3,6-dihydro-2H-pyridine-1-carboxylate. MS: m/z = 209 (M+1). |
3.5 g | With tetrakis(triphenylphosphine) palladium(0) In dimethyl sulfoxide at 100℃; for 2 h; | To a solution of tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (6.0 g, 0.018 mol) in dimethyl sulphoxide (60 mL), palladium(0) tetrakis(triphenylphosphine) (0.84 g, 0.007 mmol) and zinc cyanide (3.81 g, 0.032 mol) was added. The reaction mixture was heated to 100° C. for 2 hr. The reaction mixture was diluted with water extracted with ethyl acetate. The organic layer was washed with water, followed by brine further dried over sodium sulphate and evaporated. The residue is purified by combi flash (eluting with 5percent ethylacetate:n-hexane) to get 3.5 g of tert-butyl 4-cyano-3,6-dihydro-2H-pyridine-1-carboxylate. MS: m/z=209 (M+1). |
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