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CAS No. : | 938066-17-2 | MDL No. : | MFCD19689194 |
Formula : | C8H11IN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XOMUJCQTYLHICW-UHFFFAOYSA-N |
M.W : | 278.09 | Pubchem ID : | 16216709 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.62 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 54.4 |
TPSA : | 27.05 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.82 cm/s |
Log Po/w (iLOGP) : | 2.2 |
Log Po/w (XLOGP3) : | 1.65 |
Log Po/w (WLOGP) : | 1.86 |
Log Po/w (MLOGP) : | 1.82 |
Log Po/w (SILICOS-IT) : | 2.02 |
Consensus Log Po/w : | 1.91 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.85 |
Solubility : | 0.396 mg/ml ; 0.00143 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.83 |
Solubility : | 4.1 mg/ml ; 0.0147 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.26 |
Solubility : | 1.54 mg/ml ; 0.00555 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.11 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
93% | With toluene-4-sulfonic acid In dichloromethane at 20℃; for 2 h; | To a stirred solution of 4-iodopyrazole (5.0 g, 25.8 mmol) in dichloromethane (10 mL) was added TsOH H2O (0.5 g, 2.9 mmol) and 3,4-dihydro-2h-pyran (4.5 g, 53.5 mmol). The resulting mixture was stirred at room temperature for 2 h. The reaction mixture was concentrated in vacuo. The residue was purified by silica gel column eluted ethyl acetate/petroleum ether (1:3) to afford desired product 4-iodo-1-tetrahydropyran-2-yl-pyrazole (7 g, 93percent yield) as a colorless oil. LCMS (ESI): [M-84+H]+=195.1. |
80% | With toluene-4-sulfonic acid In ethyl acetate at 90℃; for 1 h; | General procedure: A suspension of 6-chloro-9H-purine (or 4-iodo-1H-pyrazole) (13mmol) and 4-methylbenzenesulfonic acid (0.12g, 0.65mmol) in EtOAc (25ml) was treated with 3,4-dihydro-2H-pyran (3.54ml, 39mmol). The mixture was heated at 90°C and the solid slowly dissolved over 1h. The flask was removed from the oil bath and the cloudy yellow solution was filtered and concentrated under vacuum. The pale yellow residue was purified by flash chromatography to give title compound. |
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