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CAS No. : | 2479-47-2 | MDL No. : | MFCD00438683 |
Formula : | C15H18N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZYEDGEXYGKWJPB-UHFFFAOYSA-N |
M.W : | 226.32 | Pubchem ID : | 75591 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 74.2 |
TPSA : | 52.04 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.78 cm/s |
Log Po/w (iLOGP) : | 2.05 |
Log Po/w (XLOGP3) : | 2.67 |
Log Po/w (WLOGP) : | 3.19 |
Log Po/w (MLOGP) : | 3.2 |
Log Po/w (SILICOS-IT) : | 2.81 |
Consensus Log Po/w : | 2.78 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.32 |
Solubility : | 0.109 mg/ml ; 0.000483 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.41 |
Solubility : | 0.0871 mg/ml ; 0.000385 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.03 |
Solubility : | 0.00213 mg/ml ; 0.0000094 mol/l |
Class : | Moderately soluble |
PAINS : | 1.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.44 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
80% | at 160℃; for 18 h; Autoclave | In a 1 L autoclave,Aniline hydrochloride 500 g, water 199 g,After 80 g of acetone was added,Under stirring,The mixture was heated to 160 ° C. and reacted for 18 hours.After cooling down,The solution was transferred to a 3 L separating funnel, diluted with 1600 g of ethyl acetate and 200 g of water. Next, 356 g of a 48 wtpercent sodium hydroxide aqueous solution was added and alkali treatment was carried out,The organic layer obtained by liquid separation was washed with 745 g of water.As a result of quantitating this organic layer by gas chromatography analysis using normal-hexadecane as an internal standard,249 g of 2,2-bis (4-aminophenyl) propane was produced (yield 80percent - based on acetone charged moles). |
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