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CAS No. : | 6574-97-6 | MDL No. : | MFCD00016372 |
Formula : | C7H3Cl2N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OHDYZVVLNPXKDX-UHFFFAOYSA-N |
M.W : | 172.01 | Pubchem ID : | 736567 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.18 |
TPSA : | 23.79 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) : | -5.29 cm/s |
Log Po/w (iLOGP) : | 1.84 |
Log Po/w (XLOGP3) : | 2.9 |
Log Po/w (WLOGP) : | 2.87 |
Log Po/w (MLOGP) : | 2.63 |
Log Po/w (SILICOS-IT) : | 3.08 |
Consensus Log Po/w : | 2.66 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.18 |
Solubility : | 0.114 mg/ml ; 0.000665 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.06 |
Solubility : | 0.15 mg/ml ; 0.000871 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.71 |
Solubility : | 0.0335 mg/ml ; 0.000195 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.58 |
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 |
---|---|---|
72% | With Nonafluorobutanesulfonyl fluoride; 1,8-diazabicyclo[5.4.0]undec-7-ene In dichloromethane at 20℃; for 0.166667 h; | General procedure: at room temperature, n-C4F9SO2F (20.0mmol, 2.0equiv.) was slowly dropped via syringe into a solution of substrate 1a (10.0mmol) and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU, 50.0mmol, 5.0equiv.) in CH2Cl2 (20mL). The resulting solution was stirred at this temperature for 10min. Evaporation under vacuum to remove volatile components offered residue which was purified through silica gel column chromatography (eluted with a mixture of petroleum ether and ethyl acetate), generating nitrile 2a in 95percent yield. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With potassium fluoride; tetramethlyammonium chloride In sulfolane at 210℃; for 8 h; Inert atmosphere | Take dried 2L flask was refluxed for four devices, under nitrogen, into sulfolane 1200g, 280g of potassium fluoride, tetramethylammonium chloride 50g, 2,3- dichlorobenzonitrile 688g, open stirring slowly raised to 210 reaction was incubated 8h, the control sample, the end of the reaction raw material ≤1percent.The reaction solution was added to a short column distillation, to give 2-fluoro-3-chlorobenzonitrile 560g, content ≥99percent, yield 90percent. |