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CAS No. : | 851386-40-8 | MDL No. : | MFCD09031178 |
Formula : | C5H2ClF2N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SWZRBNKRTCXHPT-UHFFFAOYSA-N |
M.W : | 149.53 | Pubchem ID : | 11147812 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 29.16 |
TPSA : | 12.89 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) : | -5.79 cm/s |
Log Po/w (iLOGP) : | 1.64 |
Log Po/w (XLOGP3) : | 2.01 |
Log Po/w (WLOGP) : | 2.85 |
Log Po/w (MLOGP) : | 1.95 |
Log Po/w (SILICOS-IT) : | 2.91 |
Consensus Log Po/w : | 2.27 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.53 |
Solubility : | 0.445 mg/ml ; 0.00297 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.91 |
Solubility : | 1.85 mg/ml ; 0.0124 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.18 |
Solubility : | 0.0988 mg/ml ; 0.000661 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.94 |
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 |
---|---|---|
78% | Stage #1: With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane; tert-butyl methyl ether at -78℃; for 1 h; Stage #2: With 1,1,2-Trichloro-1,2,2-trifluoroethane In tetrahydrofuran; hexane; tert-butyl methyl ether at -75℃; for 2 h; Heating |
Diisopropylamine (53 g, 0.525 mol) was added to tetrahydrofuran (150 ml) / methyl tert-butyl ether (200 ml)Of the mixed solution,Replace nitrogen.Cooling to -60 - 40 ,A solution of n-butyllithium / n-hexane (191 ml, 2.5 M)The temperature was then slowly warmed to -20 ° C and stirred for 10 minutes.The reaction flask was cooled to -75 ° C,A solution of 2,5-difluoropyridine (50 g, 0.434 mol)After dripping for 1 hour.A solution of Freon-113 (89.4 g, 0.478 mol) was added dropwise at -75 ° C,Dripping finished insulation for 2 hours.Saturated ammonium chloride quenching reaction,Methyl tert-butyl ether extraction reaction solution.The organic phase was washed with 2N aqueous hydrochloric acid,And then washed with water,Saturated sodium bicarbonate wash,Saturated brine washing,The organic phase was separated and dried over anhydrous sodium sulfate,filter.The filtrate was distilled at 80 ° C to 120 ° C under normal pressure to remove the solvent,The residue was distilled at 120 ° C to 190 ° C under atmospheric pressure to give the product 4-chloro-2,5-difluoropyridine (50 g, yield 78percent). |