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CAS No. : | 24878-25-9 | MDL No. : | MFCD00792533 |
Formula : | C12H12N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GOJFAKBEASOYNM-UHFFFAOYSA-N |
M.W : | 200.24 | Pubchem ID : | 458824 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 61.77 |
TPSA : | 61.27 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.26 cm/s |
Log Po/w (iLOGP) : | 1.89 |
Log Po/w (XLOGP3) : | 1.78 |
Log Po/w (WLOGP) : | 2.66 |
Log Po/w (MLOGP) : | 2.07 |
Log Po/w (SILICOS-IT) : | 1.59 |
Consensus Log Po/w : | 2.0 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.66 |
Solubility : | 0.435 mg/ml ; 0.00217 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.68 |
Solubility : | 0.414 mg/ml ; 0.00207 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.94 |
Solubility : | 0.0229 mg/ml ; 0.000114 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.0 |
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: |
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* 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 |
---|---|---|
85% | With hydrogenchloride; iron In water for 24 h; Reflux | General procedure: A suspension of iron powder and HCl in water was stirred and refluxed for 25 min. Then, the corresponding dinitro compound was added to this hot suspension and the mixture was refluxed for 24 h. The mixture was allowed to reach room temperature and hydrolyzed with 20 mL of NaOH 2.5 M and, extracted with chloroform (2 20 mL). The organic phase was dried with Na2SO4 and evaporated to yield the diamino compounds as solids. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With potassium carbonate; 1,2-bis-(diphenylphosphino)ethane; bis(pinacol)diborane; copper dichloride In N,N-dimethyl-formamide at 140℃; for 10 h; | In a 50 ml reaction flask by adding 2- fluoro-nitrobenzene (7.06 mg, 0 . 05mmol), pinacone ester boric acid (12.7 mg, 0 . 05mmol), copper chloride (0.68 mg, 10percent * 0.05mmol), 1,2(Diphenylphosphino) ethane(2.00 mg, 10percent * 0.05mmol), potassium carbonate (2.76 mg, 40percent * 0.05mmol). DMF added in the reaction solvent, the reaction temperature 140 °C, the reaction time is 10h, is dissolved with water to produce a dark brown solution, then using ethyl acetate extraction, the solution of the ethyl acetate layer reservations, hangs does, then using the 200 - 300 mesh silica gel column separation (elution agent is 1:1 of dichloromethane/hexane), after removing the solvent, to obtain 2 - nitro -2 ' - phenylaniline ether, the structural formula: |
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