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CAS No. : | 30913-87-2 | MDL No. : | MFCD00672068 |
Formula : | C12H13BrO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VKPICHZTXSNYMN-UHFFFAOYSA-N |
M.W : | 285.13 g/mol | Pubchem ID : | 603904 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 64.85 |
TPSA : | 43.37 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.32 cm/s |
Log Po/w (iLOGP) : | 2.51 |
Log Po/w (XLOGP3) : | 2.42 |
Log Po/w (WLOGP) : | 2.98 |
Log Po/w (MLOGP) : | 2.56 |
Log Po/w (SILICOS-IT) : | 3.38 |
Consensus Log Po/w : | 2.77 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.01 |
Solubility : | 0.276 mg/ml ; 0.000968 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.97 |
Solubility : | 0.303 mg/ml ; 0.00106 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.48 |
Solubility : | 0.00936 mg/ml ; 0.0000328 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.8 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
70% | With 1,4-diaza-bicyclo[2.2.2]octane; tert.-butylhydroperoxide; copper acetylacetonate In isopropyl alcohol at 80℃; for 8 h; | Sequentially into the reaction bottle DABCO (6 mmol, 672 mg), compound 1 d (2 mmol, 366 mg), compound 2 a (4 mmol, 456 mg), Cu (acac)2 (0.2 Mmol, 48 mg), TBHP (0.8 ml), isopropanol (8 ml). Then the system in the air 80 °C heating under the conditions of about 8 hours, saturated sodium sulfite solution for quenching, extracted with ethyl acetate (40 ml × 3), silica gel adsorption, through the simple column chromatography to obtain the product 3 d, the yield is 70percent. |
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